REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1asz_1_B DATA FIRST_RESID 68 DATA SEQUENCE EDTAKDNYGK LPLIQSRDSD RTGQKRVKFV DLDEAKDSDK EVLFRARVHN DATA SEQUENCE TRQQGATLAF LTLRQQASLI QGLVKANKEG TISKNMVKWA GSLNLESIVL DATA SEQUENCE VRGIVKKVDE PIKSATVQNL EIHITKIYTI SETPEALPIL LEDASRSEAE DATA SEQUENCE AEAAGLPVVN LDTRLDYRVI DLRTVTNQAI FRIQAGVCEL FREYLATKKF DATA SEQUENCE TEVHTPKLLG APSEGGSSVF EVTYFKGKAY LAQSPQFNKQ QLIVADFERV DATA SEQUENCE YEIGPVFRAE NSNTHRHMTE FTGLDMEMAF EEHYHEVLDT LSELFVFIFS DATA SEQUENCE ELPKRFAHEI ELVRKQYPVE EFKLPKDGKM VRLTYKEGIE MLRAAGKEIG DATA SEQUENCE DFEDLSTENE KFLGKLVRDK YDTDFYILDK FPLEIRPFYT MPDPANPKYS DATA SEQUENCE NSYDFFMRGE EILSGAQRIH DHALLQERMK AHGLSPEDPG LKDYCDGFSY DATA SEQUENCE GCPPHAGGGI GLERVVMFYL DLKNIRRASL FPRDPKRLRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 68 E HA 0.000 nan 4.350 nan 0.000 0.291 68 E C 0.000 176.589 176.600 -0.018 0.000 1.382 68 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 68 E CB 0.000 29.703 29.700 0.004 0.000 0.812 69 D N -0.314 120.075 120.400 -0.019 0.000 2.482 69 D HA 0.645 5.283 4.640 -0.002 0.000 0.223 69 D C 0.662 176.941 176.300 -0.034 0.000 1.262 69 D CA 0.412 54.394 54.000 -0.032 0.000 1.125 69 D CB -0.224 40.559 40.800 -0.028 0.000 1.196 69 D HN 0.560 nan 8.370 nan 0.000 0.594 70 T N -1.534 113.001 114.554 -0.033 0.000 14.133 70 T HA -0.358 3.991 4.350 -0.002 0.000 0.419 70 T C 1.518 176.188 174.700 -0.049 0.000 1.441 70 T CA 3.114 65.197 62.100 -0.030 0.000 2.333 70 T CB -1.855 67.004 68.868 -0.014 0.000 2.760 70 T HN 1.207 nan 8.240 nan 0.000 0.272 71 A N 2.072 124.869 122.820 -0.038 0.000 2.178 71 A HA -0.016 4.303 4.320 -0.002 0.000 0.218 71 A C 1.912 179.375 177.584 -0.203 0.000 1.157 71 A CA 2.647 54.648 52.037 -0.061 0.000 0.689 71 A CB -0.995 18.023 19.000 0.030 0.000 0.787 71 A HN 1.006 nan 8.150 nan 0.000 0.465 72 K N 0.020 120.298 120.400 -0.203 0.000 2.227 72 K HA -0.237 4.081 4.320 -0.002 0.000 0.208 72 K C -0.158 176.187 176.600 -0.424 0.000 1.045 72 K CA 1.926 58.014 56.287 -0.332 0.000 0.931 72 K CB -0.536 31.860 32.500 -0.173 0.000 0.721 72 K HN 0.457 nan 8.250 nan 0.000 0.469 73 D N -0.026 120.218 120.400 -0.260 0.000 2.615 73 D HA 0.084 4.723 4.640 -0.002 0.000 0.236 73 D C -0.041 176.205 176.300 -0.089 0.000 1.233 73 D CA -0.039 53.867 54.000 -0.156 0.000 0.829 73 D CB 0.491 41.244 40.800 -0.078 0.000 1.024 73 D HN 0.258 nan 8.370 nan 0.000 0.490 74 N N -0.134 118.408 118.700 -0.265 0.000 2.193 74 N HA 0.037 4.775 4.740 -0.002 0.000 0.210 74 N C -0.559 174.646 175.510 -0.507 0.000 1.215 74 N CA 0.005 52.923 53.050 -0.219 0.000 0.901 74 N CB 1.034 39.449 38.487 -0.120 0.000 1.060 74 N HN 0.284 nan 8.380 nan 0.000 0.508 75 Y N -2.061 117.895 120.300 -0.574 0.000 2.615 75 Y HA 0.840 5.389 4.550 -0.002 0.000 0.341 75 Y C 0.154 175.582 175.900 -0.787 0.000 1.089 75 Y CA -1.128 56.410 58.100 -0.936 0.000 1.049 75 Y CB 1.039 38.852 38.460 -1.078 0.000 1.296 75 Y HN -0.003 nan 8.280 nan 0.000 0.470 76 G N 1.109 109.554 108.800 -0.592 0.000 2.359 76 G HA2 0.160 4.118 3.960 -0.002 0.000 0.303 76 G HA3 0.160 4.118 3.960 -0.002 0.000 0.303 76 G C -2.026 173.148 174.900 0.456 0.000 1.293 76 G CA -0.844 44.252 45.100 -0.007 0.000 0.964 76 G HN 0.918 nan 8.290 nan 0.000 0.531 77 K N 0.364 120.986 120.400 0.371 0.000 2.234 77 K HA 0.609 4.927 4.320 -0.002 0.000 0.282 77 K C 0.595 177.310 176.600 0.192 0.000 1.039 77 K CA -0.748 55.721 56.287 0.303 0.000 0.928 77 K CB 0.493 33.134 32.500 0.234 0.000 1.039 77 K HN 0.462 nan 8.250 nan 0.000 0.470 78 L N 5.012 126.333 121.223 0.163 0.000 2.476 78 L HA 0.112 4.451 4.340 -0.002 0.000 0.255 78 L C -1.317 175.577 176.870 0.041 0.000 1.218 78 L CA -1.625 53.250 54.840 0.058 0.000 0.819 78 L CB 0.362 42.447 42.059 0.044 0.000 1.119 78 L HN 0.704 nan 8.230 nan 0.000 0.485 79 P HA -0.005 nan 4.420 nan 0.000 0.218 79 P C -0.460 176.849 177.300 0.016 0.000 1.149 79 P CA 0.662 63.766 63.100 0.006 0.000 0.817 79 P CB 0.330 32.021 31.700 -0.015 0.000 0.785 80 L N -2.196 119.039 121.223 0.019 0.000 5.464 80 L HA -0.024 4.314 4.340 -0.002 0.000 0.236 80 L C -1.676 175.203 176.870 0.014 0.000 1.076 80 L CA -0.183 54.670 54.840 0.022 0.000 0.721 80 L CB -0.684 41.388 42.059 0.020 0.000 1.324 80 L HN -0.218 nan 8.230 nan 0.000 0.134 81 I N 4.962 125.542 120.570 0.017 0.000 2.395 81 I HA 0.217 4.386 4.170 -0.002 0.000 0.282 81 I C 0.953 177.076 176.117 0.010 0.000 1.107 81 I CA -0.096 61.212 61.300 0.012 0.000 1.210 81 I CB 0.922 38.932 38.000 0.016 0.000 1.456 81 I HN 0.581 nan 8.210 nan 0.000 0.504 82 Q N 2.727 122.531 119.800 0.006 0.000 2.246 82 Q HA 0.070 4.409 4.340 -0.002 0.000 0.202 82 Q C 0.519 176.521 176.000 0.003 0.000 0.883 82 Q CA -0.129 55.677 55.803 0.005 0.000 0.952 82 Q CB 0.337 29.078 28.738 0.004 0.000 1.078 82 Q HN 0.818 nan 8.270 nan 0.000 0.493 83 S N 0.340 116.042 115.700 0.002 0.000 3.436 83 S HA -0.247 4.222 4.470 -0.002 0.000 0.393 83 S C -0.117 174.482 174.600 -0.002 0.000 0.914 83 S CA 0.372 58.572 58.200 0.001 0.000 1.317 83 S CB -1.302 61.900 63.200 0.002 0.000 0.920 83 S HN 0.515 nan 8.310 nan 0.000 0.564 84 R N 0.939 121.436 120.500 -0.004 0.000 2.490 84 R HA 0.168 4.507 4.340 -0.002 0.000 0.280 84 R C 1.301 177.597 176.300 -0.006 0.000 1.077 84 R CA -0.227 55.870 56.100 -0.006 0.000 1.065 84 R CB 0.287 30.582 30.300 -0.008 0.000 1.003 84 R HN 0.486 nan 8.270 nan 0.000 0.470 85 D N 1.508 121.905 120.400 -0.006 0.000 2.133 85 D HA -0.218 4.421 4.640 -0.002 0.000 0.192 85 D C 1.609 177.905 176.300 -0.008 0.000 1.001 85 D CA 2.374 56.370 54.000 -0.006 0.000 0.844 85 D CB 0.098 40.895 40.800 -0.005 0.000 0.944 85 D HN 0.645 nan 8.370 nan 0.000 0.447 86 S N 1.653 117.347 115.700 -0.010 0.000 2.359 86 S HA -0.231 4.237 4.470 -0.002 0.000 0.222 86 S C 1.546 176.138 174.600 -0.014 0.000 1.038 86 S CA 1.445 59.638 58.200 -0.012 0.000 1.051 86 S CB -0.734 62.457 63.200 -0.015 0.000 0.944 86 S HN 0.095 nan 8.310 nan 0.000 0.433 87 D N 1.395 121.785 120.400 -0.016 0.000 2.315 87 D HA -0.168 4.471 4.640 -0.002 0.000 0.198 87 D C 1.210 177.502 176.300 -0.013 0.000 1.010 87 D CA 1.060 55.049 54.000 -0.018 0.000 0.911 87 D CB -0.485 40.305 40.800 -0.016 0.000 0.897 87 D HN 0.409 nan 8.370 nan 0.000 0.455 88 R N 1.018 121.513 120.500 -0.008 0.000 3.572 88 R HA -0.002 4.336 4.340 -0.002 0.000 0.186 88 R C 1.134 177.431 176.300 -0.005 0.000 1.727 88 R CA 0.305 56.403 56.100 -0.005 0.000 1.267 88 R CB -0.353 29.945 30.300 -0.003 0.000 1.318 88 R HN 0.212 nan 8.270 nan 0.000 0.718 89 T N -1.177 113.373 114.554 -0.006 0.000 2.985 89 T HA 0.009 4.357 4.350 -0.002 0.000 0.266 89 T C 1.380 176.080 174.700 -0.000 0.000 1.076 89 T CA 0.784 62.881 62.100 -0.006 0.000 1.135 89 T CB 0.103 68.965 68.868 -0.009 0.000 0.890 89 T HN 0.565 nan 8.240 nan 0.000 0.480 90 G N 1.489 110.291 108.800 0.003 0.000 2.160 90 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.251 90 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.251 90 G C -0.217 174.690 174.900 0.010 0.000 1.008 90 G CA 0.100 45.205 45.100 0.007 0.000 0.724 90 G HN 0.733 nan 8.290 nan 0.000 0.514 91 Q N 0.114 119.921 119.800 0.011 0.000 2.297 91 Q HA 0.235 4.574 4.340 -0.002 0.000 0.267 91 Q C 0.749 176.764 176.000 0.025 0.000 1.006 91 Q CA -0.016 55.797 55.803 0.016 0.000 0.896 91 Q CB 0.990 29.736 28.738 0.015 0.000 1.186 91 Q HN 0.469 nan 8.270 nan 0.000 0.392 92 K N 3.139 123.556 120.400 0.028 0.000 2.511 92 K HA -0.039 4.279 4.320 -0.002 0.000 0.280 92 K C -0.602 176.029 176.600 0.051 0.000 1.008 92 K CA 0.492 56.801 56.287 0.036 0.000 1.050 92 K CB 0.467 32.988 32.500 0.035 0.000 0.889 92 K HN 0.432 nan 8.250 nan 0.000 0.484 93 R N 3.172 123.707 120.500 0.059 0.000 2.437 93 R HA 0.213 4.551 4.340 -0.002 0.000 0.310 93 R C -0.636 175.727 176.300 0.105 0.000 0.955 93 R CA -0.748 55.406 56.100 0.091 0.000 0.851 93 R CB 1.666 32.016 30.300 0.084 0.000 1.161 93 R HN 0.503 nan 8.270 nan 0.000 0.446 94 V N 0.624 120.642 119.914 0.174 0.000 3.185 94 V HA 0.364 4.483 4.120 -0.002 0.000 0.305 94 V C 0.035 176.168 176.094 0.064 0.000 1.090 94 V CA -0.464 61.937 62.300 0.168 0.000 1.107 94 V CB 0.758 32.749 31.823 0.281 0.000 1.061 94 V HN 0.535 nan 8.190 nan 0.000 0.480 95 K N 1.797 122.204 120.400 0.013 0.000 2.559 95 K HA 0.408 4.727 4.320 -0.002 0.000 0.249 95 K C 0.312 176.908 176.600 -0.007 0.000 0.958 95 K CA -0.651 55.560 56.287 -0.126 0.000 0.901 95 K CB 1.423 33.877 32.500 -0.076 0.000 1.124 95 K HN 0.554 nan 8.250 nan 0.000 0.437 96 F N 1.016 120.903 119.950 -0.104 0.000 2.082 96 F HA -0.300 4.226 4.527 -0.002 0.000 0.298 96 F C 2.186 177.957 175.800 -0.048 0.000 1.091 96 F CA 1.227 59.171 58.000 -0.094 0.000 1.230 96 F CB -1.571 37.341 39.000 -0.147 0.000 0.983 96 F HN 0.266 nan 8.300 nan 0.000 0.485 97 V N -0.046 119.940 119.914 0.121 0.000 2.736 97 V HA -0.301 3.817 4.120 -0.002 0.000 0.262 97 V C 1.601 177.708 176.094 0.023 0.000 1.114 97 V CA 2.175 64.500 62.300 0.041 0.000 1.133 97 V CB -0.719 31.097 31.823 -0.011 0.000 0.703 97 V HN 0.373 nan 8.190 nan 0.000 0.495 98 D N -0.872 119.554 120.400 0.044 0.000 2.423 98 D HA 0.219 4.857 4.640 -0.002 0.000 0.212 98 D C 0.856 177.185 176.300 0.050 0.000 1.060 98 D CA -0.133 53.887 54.000 0.033 0.000 0.872 98 D CB 0.317 41.135 40.800 0.029 0.000 1.012 98 D HN 0.357 nan 8.370 nan 0.000 0.503 99 L N 2.237 123.508 121.223 0.081 0.000 2.667 99 L HA -0.050 4.289 4.340 -0.002 0.000 0.278 99 L C 0.259 177.159 176.870 0.050 0.000 1.217 99 L CA 0.468 55.356 54.840 0.081 0.000 0.935 99 L CB -0.068 42.053 42.059 0.103 0.000 1.193 99 L HN -0.107 nan 8.230 nan 0.000 0.493 100 D N 2.153 122.579 120.400 0.043 0.000 2.278 100 D HA 0.065 4.703 4.640 -0.002 0.000 0.245 100 D C 0.795 177.113 176.300 0.031 0.000 1.052 100 D CA -0.516 53.502 54.000 0.030 0.000 0.834 100 D CB 1.391 42.205 40.800 0.023 0.000 1.194 100 D HN 0.476 nan 8.370 nan 0.000 0.481 101 E N 3.036 123.252 120.200 0.026 0.000 2.051 101 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 101 E C 1.443 178.058 176.600 0.024 0.000 0.991 101 E CA 1.042 57.457 56.400 0.026 0.000 0.799 101 E CB -0.137 29.576 29.700 0.022 0.000 0.748 101 E HN 0.589 nan 8.360 nan 0.000 0.449 102 A N 0.139 122.971 122.820 0.020 0.000 2.259 102 A HA -0.090 4.228 4.320 -0.002 0.000 0.212 102 A C 1.635 179.231 177.584 0.019 0.000 1.178 102 A CA 1.040 53.087 52.037 0.017 0.000 0.734 102 A CB 0.042 19.051 19.000 0.014 0.000 0.774 102 A HN 0.060 nan 8.150 nan 0.000 0.481 103 K N -1.944 118.470 120.400 0.023 0.000 2.726 103 K HA 0.046 4.365 4.320 -0.002 0.000 0.189 103 K C -0.092 176.526 176.600 0.030 0.000 1.691 103 K CA 0.745 57.047 56.287 0.024 0.000 1.250 103 K CB -0.036 32.477 32.500 0.022 0.000 1.705 103 K HN 0.318 nan 8.250 nan 0.000 0.606 104 D N 1.268 121.690 120.400 0.037 0.000 2.340 104 D HA 0.008 4.647 4.640 -0.002 0.000 0.220 104 D C 0.380 176.710 176.300 0.049 0.000 1.039 104 D CA 0.237 54.266 54.000 0.048 0.000 0.866 104 D CB 0.380 41.217 40.800 0.061 0.000 0.913 104 D HN -0.100 nan 8.370 nan 0.000 0.523 105 S N 0.666 116.390 115.700 0.040 0.000 2.546 105 S HA -0.060 4.408 4.470 -0.002 0.000 0.290 105 S C 0.576 175.197 174.600 0.034 0.000 1.290 105 S CA 0.013 58.236 58.200 0.038 0.000 1.069 105 S CB 0.210 63.428 63.200 0.030 0.000 0.846 105 S HN 0.240 nan 8.310 nan 0.000 0.495 106 D N 0.587 121.009 120.400 0.037 0.000 3.059 106 D HA -0.164 4.475 4.640 -0.002 0.000 0.220 106 D C -0.200 176.116 176.300 0.026 0.000 1.169 106 D CA 1.364 55.379 54.000 0.024 0.000 0.902 106 D CB -0.747 40.059 40.800 0.010 0.000 1.116 106 D HN 0.843 nan 8.370 nan 0.000 0.417 107 K N 0.910 121.334 120.400 0.040 0.000 2.206 107 K HA 0.499 4.817 4.320 -0.002 0.000 0.264 107 K C -0.030 176.600 176.600 0.050 0.000 0.967 107 K CA -0.721 55.589 56.287 0.040 0.000 0.844 107 K CB 1.971 34.495 32.500 0.042 0.000 1.099 107 K HN -0.130 nan 8.250 nan 0.000 0.441 108 E N 1.651 121.873 120.200 0.037 0.000 2.415 108 E HA 0.119 4.468 4.350 -0.002 0.000 0.262 108 E C -0.022 176.606 176.600 0.047 0.000 1.038 108 E CA -0.339 56.082 56.400 0.035 0.000 0.921 108 E CB 1.129 30.840 29.700 0.018 0.000 0.950 108 E HN 0.541 nan 8.360 nan 0.000 0.438 109 V N -0.088 119.851 119.914 0.041 0.000 3.147 109 V HA 0.702 4.821 4.120 -0.002 0.000 0.306 109 V C -1.354 174.724 176.094 -0.027 0.000 1.209 109 V CA -1.220 61.117 62.300 0.062 0.000 1.023 109 V CB 1.751 33.676 31.823 0.170 0.000 1.059 109 V HN 0.564 nan 8.190 nan 0.000 0.435 110 L N 3.496 124.714 121.223 -0.008 0.000 2.410 110 L HA 0.989 5.328 4.340 -0.002 0.000 0.270 110 L C -1.177 175.702 176.870 0.015 0.000 0.983 110 L CA -0.223 54.557 54.840 -0.100 0.000 0.822 110 L CB 1.843 43.890 42.059 -0.021 0.000 1.285 110 L HN 1.033 nan 8.230 nan 0.000 0.409 111 F N 1.648 121.670 119.950 0.121 0.000 2.715 111 F HA 0.708 5.233 4.527 -0.002 0.000 0.318 111 F C -1.189 174.657 175.800 0.077 0.000 1.141 111 F CA -1.247 56.806 58.000 0.089 0.000 0.950 111 F CB 1.109 40.177 39.000 0.113 0.000 1.374 111 F HN 0.547 nan 8.300 nan 0.000 0.477 112 R N 1.272 122.012 120.500 0.400 0.000 2.604 112 R HA 0.900 5.239 4.340 -0.002 0.000 0.287 112 R C -1.200 175.217 176.300 0.195 0.000 0.970 112 R CA -0.524 55.733 56.100 0.262 0.000 0.946 112 R CB 1.604 31.973 30.300 0.115 0.000 1.127 112 R HN 1.235 nan 8.270 nan 0.000 0.473 113 A N 3.002 125.945 122.820 0.205 0.000 2.515 113 A HA 0.502 4.820 4.320 -0.002 0.000 0.292 113 A C -1.494 176.168 177.584 0.130 0.000 1.065 113 A CA -0.816 51.280 52.037 0.098 0.000 0.641 113 A CB 1.258 20.326 19.000 0.113 0.000 1.306 113 A HN 0.555 nan 8.150 nan 0.000 0.441 114 R N 0.300 120.858 120.500 0.097 0.000 2.407 114 R HA 0.502 4.841 4.340 -0.002 0.000 0.303 114 R C -0.901 175.477 176.300 0.131 0.000 0.981 114 R CA -0.552 55.602 56.100 0.089 0.000 0.905 114 R CB 1.523 31.843 30.300 0.032 0.000 1.099 114 R HN 0.508 nan 8.270 nan 0.000 0.459 115 V N 4.438 124.417 119.914 0.108 0.000 2.326 115 V HA 0.055 4.173 4.120 -0.002 0.000 0.249 115 V C 0.647 176.825 176.094 0.140 0.000 1.114 115 V CA -0.070 62.293 62.300 0.104 0.000 1.028 115 V CB -0.512 31.334 31.823 0.037 0.000 1.170 115 V HN 0.563 nan 8.190 nan 0.000 0.494 116 H N 7.354 126.444 119.070 0.033 0.000 2.724 116 H HA 0.258 4.812 4.556 -0.002 0.000 0.278 116 H C 0.442 175.775 175.328 0.007 0.000 1.159 116 H CA -0.346 55.713 56.048 0.018 0.000 1.254 116 H CB 0.129 29.907 29.762 0.027 0.000 1.412 116 H HN 0.892 nan 8.280 nan 0.000 0.488 117 N N 3.606 122.281 118.700 -0.041 0.000 4.119 117 N HA -0.181 4.558 4.740 -0.002 0.000 0.319 117 N C -1.553 173.926 175.510 -0.051 0.000 2.191 117 N CA 1.107 54.088 53.050 -0.114 0.000 2.993 117 N CB 0.023 38.349 38.487 -0.268 0.000 0.292 117 N HN 0.735 nan 8.380 nan 0.000 0.761 118 T N 1.285 115.817 114.554 -0.038 0.000 2.893 118 T HA 0.769 5.118 4.350 -0.002 0.000 0.293 118 T C -0.441 174.258 174.700 -0.001 0.000 1.027 118 T CA -0.892 61.205 62.100 -0.005 0.000 0.988 118 T CB 1.930 70.790 68.868 -0.014 0.000 1.043 118 T HN 0.595 nan 8.240 nan 0.000 0.461 119 R N 1.719 122.247 120.500 0.047 0.000 2.472 119 R HA 0.324 4.662 4.340 -0.002 0.000 0.294 119 R C -0.525 175.834 176.300 0.097 0.000 1.243 119 R CA -0.358 55.772 56.100 0.050 0.000 1.023 119 R CB 1.268 31.581 30.300 0.020 0.000 1.157 119 R HN 0.752 nan 8.270 nan 0.000 0.530 120 Q N 2.860 122.690 119.800 0.050 0.000 2.534 120 Q HA 0.014 4.352 4.340 -0.002 0.000 0.223 120 Q C 0.194 176.224 176.000 0.050 0.000 1.239 120 Q CA -0.122 55.708 55.803 0.045 0.000 0.936 120 Q CB 0.729 29.477 28.738 0.016 0.000 1.457 120 Q HN 0.407 nan 8.270 nan 0.000 0.547 121 Q N 1.479 121.329 119.800 0.084 0.000 2.508 121 Q HA 0.022 4.360 4.340 -0.002 0.000 0.214 121 Q C 0.523 176.548 176.000 0.041 0.000 0.979 121 Q CA 1.022 56.871 55.803 0.077 0.000 0.911 121 Q CB 0.450 29.267 28.738 0.132 0.000 0.969 121 Q HN 0.789 nan 8.270 nan 0.000 0.504 122 G N -1.748 107.067 108.800 0.025 0.000 2.333 122 G HA2 0.307 4.265 3.960 -0.002 0.000 0.288 122 G HA3 0.307 4.265 3.960 -0.002 0.000 0.288 122 G C -0.808 174.094 174.900 0.003 0.000 1.286 122 G CA -0.297 44.811 45.100 0.013 0.000 0.865 122 G HN -0.003 nan 8.290 nan 0.000 0.506 123 A N -0.822 121.998 122.820 0.000 0.000 2.251 123 A HA 0.472 4.791 4.320 -0.002 0.000 0.209 123 A C 1.619 179.196 177.584 -0.010 0.000 1.187 123 A CA 2.130 54.164 52.037 -0.004 0.000 0.823 123 A CB -0.487 18.512 19.000 -0.002 0.000 0.846 123 A HN 1.811 nan 8.150 nan 0.000 0.486 124 T N -3.578 110.969 114.554 -0.013 0.000 3.231 124 T HA 0.541 4.890 4.350 -0.002 0.000 0.292 124 T C -0.440 174.238 174.700 -0.036 0.000 1.001 124 T CA -0.261 61.826 62.100 -0.020 0.000 0.920 124 T CB -0.045 68.814 68.868 -0.015 0.000 1.140 124 T HN 0.386 nan 8.240 nan 0.000 0.525 125 L N 0.896 122.095 121.223 -0.039 0.000 2.666 125 L HA 0.768 5.106 4.340 -0.002 0.000 0.259 125 L C -2.109 174.731 176.870 -0.050 0.000 0.919 125 L CA -0.751 54.043 54.840 -0.075 0.000 0.927 125 L CB 1.586 43.603 42.059 -0.069 0.000 1.423 125 L HN 0.289 nan 8.230 nan 0.000 0.426 126 A N 3.967 126.735 122.820 -0.086 0.000 2.408 126 A HA 0.794 5.112 4.320 -0.002 0.000 0.295 126 A C -1.727 175.834 177.584 -0.040 0.000 1.040 126 A CA -0.285 51.743 52.037 -0.015 0.000 0.707 126 A CB 0.823 19.819 19.000 -0.007 0.000 1.235 126 A HN 0.465 nan 8.150 nan 0.000 0.418 127 F N 1.557 121.489 119.950 -0.030 0.000 2.425 127 F HA 0.740 5.266 4.527 -0.002 0.000 0.331 127 F C 0.109 175.888 175.800 -0.036 0.000 1.085 127 F CA -0.388 57.588 58.000 -0.040 0.000 1.028 127 F CB 1.626 40.598 39.000 -0.047 0.000 1.177 127 F HN 0.429 nan 8.300 nan 0.000 0.487 128 L N 1.870 123.233 121.223 0.233 0.000 2.371 128 L HA 0.586 4.925 4.340 -0.002 0.000 0.262 128 L C -0.952 175.982 176.870 0.105 0.000 1.006 128 L CA -0.884 54.030 54.840 0.124 0.000 0.818 128 L CB 2.616 44.734 42.059 0.099 0.000 1.354 128 L HN 0.482 nan 8.230 nan 0.000 0.415 129 T N 1.823 116.415 114.554 0.063 0.000 2.791 129 T HA 0.630 4.979 4.350 -0.002 0.000 0.288 129 T C -0.394 174.375 174.700 0.114 0.000 0.999 129 T CA -0.520 61.606 62.100 0.045 0.000 0.952 129 T CB 1.100 69.956 68.868 -0.020 0.000 0.938 129 T HN 0.244 nan 8.240 nan 0.000 0.444 130 L N 2.930 124.215 121.223 0.103 0.000 2.309 130 L HA 0.658 4.997 4.340 -0.002 0.000 0.282 130 L C 0.467 177.519 176.870 0.303 0.000 1.036 130 L CA -0.946 54.016 54.840 0.203 0.000 0.806 130 L CB 1.463 43.661 42.059 0.232 0.000 1.220 130 L HN 0.442 nan 8.230 nan 0.000 0.429 131 R N 2.221 122.869 120.500 0.246 0.000 2.599 131 R HA 0.496 4.835 4.340 -0.002 0.000 0.295 131 R C -1.270 175.037 176.300 0.012 0.000 0.963 131 R CA -0.579 55.612 56.100 0.152 0.000 0.883 131 R CB 1.614 31.908 30.300 -0.010 0.000 1.171 131 R HN 0.660 nan 8.270 nan 0.000 0.450 132 Q N 3.738 123.504 119.800 -0.057 0.000 2.414 132 Q HA 0.149 4.488 4.340 -0.002 0.000 0.256 132 Q C -0.472 175.474 176.000 -0.089 0.000 0.974 132 Q CA -0.674 55.010 55.803 -0.198 0.000 0.723 132 Q CB 1.892 30.320 28.738 -0.516 0.000 1.281 132 Q HN 0.736 nan 8.270 nan 0.000 0.470 133 Q N -0.017 119.748 119.800 -0.059 0.000 1.881 133 Q HA -0.291 4.048 4.340 -0.002 0.000 0.372 133 Q C 0.071 176.071 176.000 -0.001 0.000 0.737 133 Q CA 1.873 57.665 55.803 -0.019 0.000 0.914 133 Q CB -1.537 27.198 28.738 -0.005 0.000 2.970 133 Q HN 0.762 nan 8.270 nan 0.000 0.753 134 A N 0.790 123.629 122.820 0.031 0.000 3.181 134 A HA 0.532 4.851 4.320 -0.002 0.000 0.293 134 A C -0.149 177.491 177.584 0.093 0.000 1.346 134 A CA 0.556 52.627 52.037 0.057 0.000 1.018 134 A CB 0.400 19.447 19.000 0.079 0.000 1.093 134 A HN 0.247 nan 8.150 nan 0.000 0.629 135 S N -0.313 115.437 115.700 0.083 0.000 2.536 135 S HA 0.747 5.216 4.470 -0.002 0.000 0.271 135 S C -1.491 173.226 174.600 0.194 0.000 1.134 135 S CA -0.487 57.795 58.200 0.136 0.000 0.897 135 S CB 1.148 64.432 63.200 0.140 0.000 1.094 135 S HN 0.697 nan 8.310 nan 0.000 0.473 136 L N 2.958 124.285 121.223 0.175 0.000 2.505 136 L HA 0.803 5.142 4.340 -0.002 0.000 0.259 136 L C -0.765 176.095 176.870 -0.018 0.000 0.952 136 L CA -0.778 54.144 54.840 0.137 0.000 0.840 136 L CB 0.825 42.980 42.059 0.159 0.000 1.358 136 L HN 0.691 nan 8.230 nan 0.000 0.409 137 I N -0.828 119.634 120.570 -0.180 0.000 3.352 137 I HA 0.782 4.951 4.170 -0.002 0.000 0.316 137 I C -1.188 174.827 176.117 -0.171 0.000 1.214 137 I CA -0.973 60.190 61.300 -0.229 0.000 0.934 137 I CB 2.272 40.036 38.000 -0.393 0.000 1.310 137 I HN 0.866 nan 8.210 nan 0.000 0.475 138 Q N 0.854 120.593 119.800 -0.102 0.000 2.306 138 Q HA 0.789 5.128 4.340 -0.002 0.000 0.265 138 Q C -0.826 175.186 176.000 0.020 0.000 1.022 138 Q CA -0.903 54.901 55.803 0.002 0.000 0.853 138 Q CB 2.385 31.163 28.738 0.067 0.000 1.327 138 Q HN 0.912 nan 8.270 nan 0.000 0.449 139 G N 2.731 111.572 108.800 0.069 0.000 2.644 139 G HA2 0.491 4.450 3.960 -0.002 0.000 0.300 139 G HA3 0.491 4.450 3.960 -0.002 0.000 0.300 139 G C -0.753 174.118 174.900 -0.048 0.000 1.395 139 G CA -1.039 44.066 45.100 0.008 0.000 0.964 139 G HN 0.669 nan 8.290 nan 0.000 0.511 140 L N 1.278 122.333 121.223 -0.281 0.000 2.302 140 L HA 0.517 4.855 4.340 -0.002 0.000 0.285 140 L C -0.102 176.585 176.870 -0.304 0.000 1.090 140 L CA -1.034 53.476 54.840 -0.551 0.000 0.866 140 L CB 1.166 42.569 42.059 -1.094 0.000 1.244 140 L HN 0.112 nan 8.230 nan 0.000 0.435 141 V N 3.152 122.963 119.914 -0.171 0.000 2.180 141 V HA 0.036 4.155 4.120 -0.002 0.000 0.238 141 V C 0.859 176.895 176.094 -0.097 0.000 1.337 141 V CA 0.045 62.296 62.300 -0.081 0.000 1.338 141 V CB -0.687 31.127 31.823 -0.016 0.000 1.431 141 V HN 0.756 nan 8.190 nan 0.000 0.498 142 K N 3.396 123.734 120.400 -0.104 0.000 2.297 142 K HA 0.578 4.896 4.320 -0.002 0.000 0.286 142 K C 0.519 177.094 176.600 -0.040 0.000 1.053 142 K CA -0.379 55.856 56.287 -0.085 0.000 0.940 142 K CB 1.003 33.454 32.500 -0.082 0.000 1.019 142 K HN 0.603 nan 8.250 nan 0.000 0.475 143 A N 3.912 126.710 122.820 -0.037 0.000 2.466 143 A HA 0.109 4.428 4.320 -0.002 0.000 0.238 143 A C -0.323 177.251 177.584 -0.017 0.000 1.074 143 A CA -0.254 51.770 52.037 -0.022 0.000 0.774 143 A CB 0.014 19.002 19.000 -0.019 0.000 1.015 143 A HN 0.985 nan 8.150 nan 0.000 0.498 144 N N -0.135 118.558 118.700 -0.012 0.000 2.629 144 N HA 0.366 5.105 4.740 -0.002 0.000 0.279 144 N C 0.065 175.569 175.510 -0.009 0.000 1.344 144 N CA -0.788 52.255 53.050 -0.011 0.000 0.789 144 N CB 0.725 39.205 38.487 -0.013 0.000 1.508 144 N HN 0.470 nan 8.380 nan 0.000 0.516 145 K N 0.043 120.437 120.400 -0.010 0.000 1.985 145 K HA -0.139 4.180 4.320 -0.002 0.000 0.210 145 K C 1.024 177.619 176.600 -0.008 0.000 1.047 145 K CA 1.755 58.037 56.287 -0.008 0.000 0.932 145 K CB -0.291 32.203 32.500 -0.009 0.000 0.716 145 K HN 0.505 nan 8.250 nan 0.000 0.439 146 E N -0.344 119.850 120.200 -0.009 0.000 2.169 146 E HA -0.186 4.162 4.350 -0.002 0.000 0.202 146 E C 1.343 177.939 176.600 -0.007 0.000 1.016 146 E CA 1.689 58.084 56.400 -0.009 0.000 0.817 146 E CB -0.341 29.353 29.700 -0.010 0.000 0.736 146 E HN 0.633 nan 8.360 nan 0.000 0.462 147 G N -1.430 107.367 108.800 -0.006 0.000 2.168 147 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.197 147 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.197 147 G C 1.110 176.008 174.900 -0.003 0.000 0.997 147 G CA 0.746 45.844 45.100 -0.003 0.000 0.658 147 G HN 0.376 nan 8.290 nan 0.000 0.513 148 T N -0.576 113.975 114.554 -0.005 0.000 2.770 148 T HA 0.235 4.583 4.350 -0.002 0.000 0.258 148 T C 1.543 176.244 174.700 0.002 0.000 1.039 148 T CA 1.142 63.238 62.100 -0.007 0.000 1.143 148 T CB 0.032 68.894 68.868 -0.010 0.000 0.866 148 T HN 0.427 nan 8.240 nan 0.000 0.428 149 I N 3.074 123.645 120.570 0.001 0.000 2.224 149 I HA 0.239 4.407 4.170 -0.002 0.000 0.293 149 I C 0.812 176.933 176.117 0.006 0.000 1.155 149 I CA -0.530 60.774 61.300 0.005 0.000 1.297 149 I CB -0.001 37.997 38.000 -0.004 0.000 1.487 149 I HN 0.224 nan 8.210 nan 0.000 0.564 150 S N 4.105 119.819 115.700 0.023 0.000 2.572 150 S HA -0.031 4.437 4.470 -0.002 0.000 0.262 150 S C 1.408 176.006 174.600 -0.004 0.000 1.375 150 S CA 0.358 58.570 58.200 0.020 0.000 0.996 150 S CB 0.789 64.023 63.200 0.058 0.000 0.892 150 S HN 0.626 nan 8.310 nan 0.000 0.562 151 K N 0.889 121.287 120.400 -0.003 0.000 2.228 151 K HA 0.043 4.362 4.320 -0.002 0.000 0.202 151 K C 1.728 178.314 176.600 -0.024 0.000 1.051 151 K CA 0.751 57.031 56.287 -0.012 0.000 0.960 151 K CB -0.157 32.341 32.500 -0.004 0.000 0.743 151 K HN 0.570 nan 8.250 nan 0.000 0.458 152 N N 0.665 119.351 118.700 -0.024 0.000 2.354 152 N HA -0.120 4.619 4.740 -0.002 0.000 0.179 152 N C 1.780 177.170 175.510 -0.200 0.000 1.021 152 N CA 0.704 53.722 53.050 -0.053 0.000 0.887 152 N CB 0.055 38.543 38.487 0.002 0.000 0.974 152 N HN 0.193 nan 8.380 nan 0.000 0.437 153 M N 1.196 120.650 119.600 -0.243 0.000 2.067 153 M HA -0.116 4.362 4.480 -0.002 0.000 0.260 153 M C 1.932 178.097 176.300 -0.225 0.000 1.069 153 M CA 1.350 56.341 55.300 -0.514 0.000 1.117 153 M CB -0.084 32.418 32.600 -0.164 0.000 1.334 153 M HN -0.187 nan 8.290 nan 0.000 0.407 154 V N 1.031 120.887 119.914 -0.096 0.000 2.380 154 V HA -0.337 3.781 4.120 -0.002 0.000 0.251 154 V C 2.428 178.511 176.094 -0.018 0.000 1.063 154 V CA 2.245 64.520 62.300 -0.041 0.000 1.055 154 V CB -1.063 30.737 31.823 -0.037 0.000 0.657 154 V HN 0.550 nan 8.190 nan 0.000 0.455 155 K N -1.163 119.222 120.400 -0.024 0.000 1.984 155 K HA -0.259 4.060 4.320 -0.002 0.000 0.209 155 K C 2.077 178.695 176.600 0.030 0.000 1.046 155 K CA 2.100 58.386 56.287 -0.000 0.000 0.934 155 K CB -0.336 32.166 32.500 0.003 0.000 0.717 155 K HN 0.558 nan 8.250 nan 0.000 0.438 156 W N 1.253 122.417 121.300 -0.227 0.000 2.338 156 W HA -0.256 4.403 4.660 -0.002 0.000 0.304 156 W C 1.934 178.354 176.519 -0.165 0.000 1.212 156 W CA 2.523 59.729 57.345 -0.232 0.000 1.264 156 W CB -0.275 28.903 29.460 -0.470 0.000 1.142 156 W HN 0.241 nan 8.180 nan 0.000 0.512 157 A N 0.387 123.334 122.820 0.212 0.000 1.930 157 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 157 A C 2.178 179.723 177.584 -0.065 0.000 1.175 157 A CA 1.877 53.962 52.037 0.079 0.000 0.627 157 A CB -1.608 17.482 19.000 0.150 0.000 0.815 157 A HN 0.437 nan 8.150 nan 0.000 0.443 158 G N -1.169 107.609 108.800 -0.036 0.000 2.408 158 G HA2 -0.027 3.931 3.960 -0.002 0.000 0.215 158 G HA3 -0.027 3.931 3.960 -0.002 0.000 0.215 158 G C 1.608 176.459 174.900 -0.082 0.000 1.156 158 G CA 1.042 46.118 45.100 -0.039 0.000 0.793 158 G HN 0.471 nan 8.290 nan 0.000 0.535 159 S N 0.183 115.817 115.700 -0.111 0.000 2.555 159 S HA 0.095 4.563 4.470 -0.002 0.000 0.230 159 S C 0.702 175.170 174.600 -0.220 0.000 0.978 159 S CA -0.319 57.799 58.200 -0.136 0.000 0.934 159 S CB -0.134 63.000 63.200 -0.110 0.000 0.766 159 S HN 0.129 nan 8.310 nan 0.000 0.533 160 L N 4.652 125.693 121.223 -0.303 0.000 2.698 160 L HA 0.001 4.340 4.340 -0.002 0.000 0.272 160 L C 0.550 177.308 176.870 -0.187 0.000 1.154 160 L CA 0.087 54.717 54.840 -0.350 0.000 0.964 160 L CB -0.754 41.092 42.059 -0.354 0.000 1.272 160 L HN 0.341 nan 8.230 nan 0.000 0.483 161 N N 5.615 124.219 118.700 -0.160 0.000 2.416 161 N HA 0.094 4.832 4.740 -0.002 0.000 0.265 161 N C -0.220 175.252 175.510 -0.063 0.000 1.195 161 N CA -0.784 52.211 53.050 -0.093 0.000 0.943 161 N CB 0.454 38.896 38.487 -0.075 0.000 1.115 161 N HN 0.465 nan 8.380 nan 0.000 0.481 162 L N 1.501 122.700 121.223 -0.039 0.000 3.088 162 L HA -0.254 4.085 4.340 -0.002 0.000 0.376 162 L C 0.796 177.668 176.870 0.004 0.000 1.239 162 L CA 0.811 55.648 54.840 -0.004 0.000 0.807 162 L CB -0.056 42.009 42.059 0.010 0.000 1.047 162 L HN 0.778 nan 8.230 nan 0.000 0.635 163 E N -0.007 120.210 120.200 0.029 0.000 2.868 163 E HA -0.177 4.172 4.350 -0.002 0.000 0.278 163 E C -0.215 176.395 176.600 0.017 0.000 1.009 163 E CA 0.989 57.404 56.400 0.024 0.000 0.856 163 E CB -1.260 28.450 29.700 0.015 0.000 1.428 163 E HN 0.613 nan 8.360 nan 0.000 0.423 164 S N -0.165 115.541 115.700 0.011 0.000 2.585 164 S HA 0.559 5.028 4.470 -0.002 0.000 0.277 164 S C 0.757 175.381 174.600 0.040 0.000 1.241 164 S CA -0.590 57.616 58.200 0.010 0.000 1.041 164 S CB 0.922 64.104 63.200 -0.030 0.000 0.987 164 S HN 0.164 nan 8.310 nan 0.000 0.512 165 I N 3.649 124.252 120.570 0.055 0.000 2.315 165 I HA 0.383 4.551 4.170 -0.002 0.000 0.291 165 I C -0.247 175.939 176.117 0.116 0.000 1.006 165 I CA -0.782 60.567 61.300 0.081 0.000 1.265 165 I CB 0.864 38.907 38.000 0.070 0.000 1.387 165 I HN 0.268 nan 8.210 nan 0.000 0.475 166 V N 5.043 125.050 119.914 0.154 0.000 2.540 166 V HA 0.527 4.646 4.120 -0.002 0.000 0.302 166 V C -0.636 175.604 176.094 0.244 0.000 1.035 166 V CA -0.992 61.428 62.300 0.201 0.000 0.873 166 V CB 1.897 33.837 31.823 0.196 0.000 0.992 166 V HN 0.568 nan 8.190 nan 0.000 0.428 167 L N 5.653 127.020 121.223 0.241 0.000 2.290 167 L HA 0.748 5.087 4.340 -0.002 0.000 0.284 167 L C -0.291 176.690 176.870 0.184 0.000 1.078 167 L CA 0.213 55.185 54.840 0.220 0.000 0.815 167 L CB 1.091 43.284 42.059 0.223 0.000 1.162 167 L HN 0.689 nan 8.230 nan 0.000 0.435 168 V N 6.077 126.003 119.914 0.019 0.000 2.789 168 V HA 0.652 4.770 4.120 -0.002 0.000 0.311 168 V C -0.302 175.569 176.094 -0.372 0.000 1.073 168 V CA -0.848 61.341 62.300 -0.185 0.000 0.921 168 V CB 2.236 33.908 31.823 -0.251 0.000 1.009 168 V HN 0.679 nan 8.190 nan 0.000 0.426 169 R N 1.840 122.215 120.500 -0.209 0.000 2.599 169 R HA 0.835 5.174 4.340 -0.002 0.000 0.295 169 R C -0.214 176.005 176.300 -0.134 0.000 0.963 169 R CA -0.239 55.768 56.100 -0.154 0.000 0.883 169 R CB 1.937 32.217 30.300 -0.032 0.000 1.171 169 R HN 1.023 nan 8.270 nan 0.000 0.450 170 G N 2.058 110.796 108.800 -0.103 0.000 2.489 170 G HA2 0.347 4.306 3.960 -0.002 0.000 0.291 170 G HA3 0.347 4.306 3.960 -0.002 0.000 0.291 170 G C -1.592 173.323 174.900 0.026 0.000 1.487 170 G CA -0.751 44.335 45.100 -0.024 0.000 0.795 170 G HN 0.315 nan 8.290 nan 0.000 0.513 171 I N 0.823 121.432 120.570 0.064 0.000 2.342 171 I HA 0.326 4.495 4.170 -0.002 0.000 0.291 171 I C 0.789 176.976 176.117 0.116 0.000 1.010 171 I CA -0.589 60.751 61.300 0.067 0.000 1.308 171 I CB 1.568 39.585 38.000 0.028 0.000 1.400 171 I HN 0.213 nan 8.210 nan 0.000 0.488 172 V N 7.461 127.438 119.914 0.105 0.000 2.655 172 V HA 0.153 4.272 4.120 -0.002 0.000 0.300 172 V C 0.422 176.587 176.094 0.117 0.000 1.044 172 V CA -0.003 62.368 62.300 0.118 0.000 1.095 172 V CB 0.253 32.137 31.823 0.103 0.000 0.952 172 V HN 0.613 nan 8.190 nan 0.000 0.485 173 K N 4.240 124.729 120.400 0.149 0.000 2.498 173 K HA 0.486 4.805 4.320 -0.002 0.000 0.254 173 K C -0.922 175.746 176.600 0.112 0.000 0.933 173 K CA -0.954 55.421 56.287 0.148 0.000 0.806 173 K CB 2.801 35.475 32.500 0.289 0.000 1.301 173 K HN 0.531 nan 8.250 nan 0.000 0.432 174 K N 1.068 121.516 120.400 0.080 0.000 2.126 174 K HA 0.388 4.706 4.320 -0.002 0.000 0.257 174 K C 0.225 176.868 176.600 0.071 0.000 1.007 174 K CA -0.662 55.661 56.287 0.061 0.000 0.928 174 K CB 0.992 33.517 32.500 0.043 0.000 1.013 174 K HN 0.413 nan 8.250 nan 0.000 0.473 175 V N -1.344 118.602 119.914 0.054 0.000 2.823 175 V HA 0.192 4.311 4.120 -0.002 0.000 0.312 175 V C 0.399 176.516 176.094 0.038 0.000 1.072 175 V CA -0.823 61.510 62.300 0.055 0.000 0.937 175 V CB 1.747 33.600 31.823 0.050 0.000 1.013 175 V HN 0.860 nan 8.190 nan 0.000 0.430 176 D N 1.564 121.988 120.400 0.039 0.000 2.110 176 D HA -0.038 4.601 4.640 -0.002 0.000 0.202 176 D C 0.472 176.784 176.300 0.020 0.000 0.975 176 D CA 0.856 54.873 54.000 0.028 0.000 0.839 176 D CB 0.071 40.889 40.800 0.030 0.000 0.996 176 D HN 0.778 nan 8.370 nan 0.000 0.464 177 E N 1.585 121.797 120.200 0.020 0.000 2.073 177 E HA 0.351 4.700 4.350 -0.002 0.000 0.269 177 E C -2.416 174.185 176.600 0.001 0.000 0.917 177 E CA -2.089 54.315 56.400 0.007 0.000 0.757 177 E CB 1.622 31.324 29.700 0.003 0.000 1.111 177 E HN 0.068 nan 8.360 nan 0.000 0.410 178 P HA -0.098 nan 4.420 nan 0.000 0.264 178 P C -0.639 176.646 177.300 -0.025 0.000 1.179 178 P CA 0.212 63.307 63.100 -0.009 0.000 0.763 178 P CB 0.414 32.110 31.700 -0.007 0.000 0.806 179 I N 3.151 123.702 120.570 -0.031 0.000 2.371 179 I HA 0.128 4.297 4.170 -0.002 0.000 0.290 179 I C 1.400 177.487 176.117 -0.051 0.000 1.028 179 I CA -0.191 61.075 61.300 -0.057 0.000 1.345 179 I CB 0.635 38.597 38.000 -0.062 0.000 1.407 179 I HN 0.440 nan 8.210 nan 0.000 0.501 180 K N 3.088 123.450 120.400 -0.063 0.000 2.098 180 K HA -0.052 4.266 4.320 -0.002 0.000 0.203 180 K C 1.766 178.336 176.600 -0.050 0.000 1.051 180 K CA 1.205 57.462 56.287 -0.050 0.000 0.957 180 K CB -0.065 32.402 32.500 -0.054 0.000 0.738 180 K HN 0.702 nan 8.250 nan 0.000 0.447 181 S N 0.654 116.311 115.700 -0.072 0.000 2.584 181 S HA 0.053 4.522 4.470 -0.002 0.000 0.240 181 S C 0.721 175.299 174.600 -0.036 0.000 0.975 181 S CA 0.112 58.271 58.200 -0.068 0.000 0.949 181 S CB -0.267 62.869 63.200 -0.106 0.000 0.761 181 S HN 0.251 nan 8.310 nan 0.000 0.536 182 A N 0.906 123.709 122.820 -0.029 0.000 2.313 182 A HA 0.691 5.010 4.320 -0.002 0.000 0.323 182 A C 1.176 178.768 177.584 0.013 0.000 1.133 182 A CA -0.154 51.879 52.037 -0.005 0.000 0.847 182 A CB 0.783 19.765 19.000 -0.031 0.000 1.308 182 A HN 0.292 nan 8.150 nan 0.000 0.475 183 T N -1.123 113.453 114.554 0.036 0.000 2.939 183 T HA 0.085 4.434 4.350 -0.002 0.000 0.254 183 T C 0.520 175.243 174.700 0.037 0.000 1.041 183 T CA 1.103 63.238 62.100 0.057 0.000 1.142 183 T CB -0.607 68.320 68.868 0.098 0.000 0.874 183 T HN 0.512 nan 8.240 nan 0.000 0.452 184 V N 2.984 122.908 119.914 0.016 0.000 2.338 184 V HA 0.243 4.362 4.120 -0.002 0.000 0.255 184 V C 0.987 177.071 176.094 -0.016 0.000 1.082 184 V CA -0.439 61.860 62.300 -0.001 0.000 0.951 184 V CB 0.295 32.106 31.823 -0.020 0.000 1.102 184 V HN 0.378 nan 8.190 nan 0.000 0.489 185 Q N 2.764 122.562 119.800 -0.004 0.000 2.354 185 Q HA -0.057 4.281 4.340 -0.002 0.000 0.203 185 Q C 1.682 177.678 176.000 -0.006 0.000 0.933 185 Q CA 0.921 56.719 55.803 -0.008 0.000 0.901 185 Q CB 0.107 28.843 28.738 -0.002 0.000 1.007 185 Q HN 0.931 nan 8.270 nan 0.000 0.495 186 N N 0.330 119.030 118.700 0.001 0.000 2.373 186 N HA 0.010 4.748 4.740 -0.002 0.000 0.181 186 N C 0.283 175.800 175.510 0.013 0.000 1.082 186 N CA 0.288 53.343 53.050 0.008 0.000 0.885 186 N CB 0.342 38.836 38.487 0.011 0.000 0.977 186 N HN 0.103 nan 8.380 nan 0.000 0.462 187 L N 0.129 121.354 121.223 0.004 0.000 2.350 187 L HA 0.503 4.842 4.340 -0.002 0.000 0.260 187 L C -0.572 176.291 176.870 -0.012 0.000 1.015 187 L CA -0.976 53.870 54.840 0.010 0.000 0.821 187 L CB 2.313 44.380 42.059 0.015 0.000 1.370 187 L HN 0.186 nan 8.230 nan 0.000 0.416 188 E N 0.903 121.108 120.200 0.008 0.000 2.429 188 E HA 0.543 4.892 4.350 -0.002 0.000 0.276 188 E C -1.538 175.071 176.600 0.015 0.000 0.953 188 E CA -0.907 55.480 56.400 -0.021 0.000 0.787 188 E CB 2.475 32.158 29.700 -0.028 0.000 1.307 188 E HN 0.195 nan 8.360 nan 0.000 0.458 189 I N 2.511 123.078 120.570 -0.005 0.000 2.337 189 I HA 0.166 4.335 4.170 -0.002 0.000 0.285 189 I C -0.467 175.664 176.117 0.022 0.000 1.041 189 I CA -0.774 60.572 61.300 0.076 0.000 1.199 189 I CB -0.130 37.988 38.000 0.197 0.000 1.370 189 I HN 0.655 nan 8.210 nan 0.000 0.470 190 H N 6.019 125.099 119.070 0.016 0.000 4.160 190 H HA 0.226 4.781 4.556 -0.002 0.000 0.191 190 H C 0.508 175.822 175.328 -0.023 0.000 1.546 190 H CA -0.037 56.000 56.048 -0.017 0.000 1.415 190 H CB -0.598 29.151 29.762 -0.023 0.000 1.703 190 H HN 0.432 nan 8.280 nan 0.000 0.771 191 I N 1.314 121.909 120.570 0.042 0.000 3.398 191 I HA -0.272 3.897 4.170 -0.002 0.000 0.341 191 I C 1.684 177.809 176.117 0.012 0.000 1.242 191 I CA 1.046 62.356 61.300 0.017 0.000 1.442 191 I CB 0.194 38.206 38.000 0.019 0.000 1.342 191 I HN 0.594 nan 8.210 nan 0.000 0.488 192 T N 3.191 117.742 114.554 -0.004 0.000 3.015 192 T HA 0.195 4.543 4.350 -0.002 0.000 0.250 192 T C 0.565 175.244 174.700 -0.035 0.000 1.057 192 T CA 0.183 62.277 62.100 -0.010 0.000 1.066 192 T CB 0.401 69.265 68.868 -0.006 0.000 0.959 192 T HN 0.569 nan 8.240 nan 0.000 0.488 193 K N 0.129 120.493 120.400 -0.061 0.000 2.542 193 K HA 0.669 4.988 4.320 -0.002 0.000 0.259 193 K C -2.178 174.308 176.600 -0.189 0.000 0.932 193 K CA -0.795 55.408 56.287 -0.140 0.000 0.820 193 K CB 2.670 35.140 32.500 -0.050 0.000 1.345 193 K HN 0.292 nan 8.250 nan 0.000 0.432 194 I N 3.622 123.953 120.570 -0.398 0.000 2.622 194 I HA 0.342 4.511 4.170 -0.002 0.000 0.283 194 I C -1.921 174.041 176.117 -0.257 0.000 1.202 194 I CA -0.436 60.753 61.300 -0.185 0.000 1.075 194 I CB 0.704 38.779 38.000 0.125 0.000 1.274 194 I HN 0.580 nan 8.210 nan 0.000 0.450 195 Y N 3.509 123.957 120.300 0.247 0.000 2.549 195 Y HA 0.544 5.092 4.550 -0.002 0.000 0.339 195 Y C 0.523 176.609 175.900 0.310 0.000 1.053 195 Y CA -1.277 57.001 58.100 0.297 0.000 1.105 195 Y CB 1.560 40.102 38.460 0.136 0.000 1.258 195 Y HN 0.266 nan 8.280 nan 0.000 0.478 196 T N 2.569 117.418 114.554 0.491 0.000 2.727 196 T HA 0.328 4.676 4.350 -0.002 0.000 0.298 196 T C 1.212 176.043 174.700 0.218 0.000 0.942 196 T CA -0.051 62.230 62.100 0.302 0.000 0.997 196 T CB -0.139 68.891 68.868 0.271 0.000 0.917 196 T HN 0.593 nan 8.240 nan 0.000 0.487 197 I N 2.087 122.759 120.570 0.169 0.000 2.277 197 I HA 0.046 4.214 4.170 -0.002 0.000 0.243 197 I C 1.289 177.461 176.117 0.093 0.000 1.094 197 I CA 0.608 61.981 61.300 0.121 0.000 1.393 197 I CB 0.213 38.277 38.000 0.106 0.000 1.078 197 I HN 0.412 nan 8.210 nan 0.000 0.417 198 S N 0.498 116.247 115.700 0.083 0.000 2.557 198 S HA 0.336 4.805 4.470 -0.002 0.000 0.291 198 S C -0.859 173.771 174.600 0.049 0.000 1.116 198 S CA -0.673 57.564 58.200 0.061 0.000 0.992 198 S CB 1.043 64.273 63.200 0.050 0.000 1.028 198 S HN 0.097 nan 8.310 nan 0.000 0.484 199 E N 2.831 123.056 120.200 0.041 0.000 2.113 199 E HA 0.331 4.680 4.350 -0.002 0.000 0.273 199 E C -0.221 176.387 176.600 0.012 0.000 0.924 199 E CA -0.622 55.791 56.400 0.022 0.000 0.764 199 E CB 1.548 31.265 29.700 0.029 0.000 1.104 199 E HN 0.704 nan 8.360 nan 0.000 0.406 200 T N 0.551 115.105 114.554 -0.001 0.000 2.874 200 T HA 0.431 4.780 4.350 -0.002 0.000 0.281 200 T C -1.928 172.765 174.700 -0.013 0.000 0.994 200 T CA -1.634 60.463 62.100 -0.004 0.000 1.015 200 T CB 1.173 70.036 68.868 -0.007 0.000 1.028 200 T HN 0.210 nan 8.240 nan 0.000 0.523 201 P HA 0.332 nan 4.420 nan 0.000 0.279 201 P C 0.655 177.940 177.300 -0.025 0.000 1.282 201 P CA -0.349 62.743 63.100 -0.015 0.000 0.788 201 P CB 0.807 32.500 31.700 -0.011 0.000 1.139 202 E N 0.136 120.321 120.200 -0.025 0.000 2.132 202 E HA -0.159 4.190 4.350 -0.002 0.000 0.218 202 E C 0.582 177.161 176.600 -0.034 0.000 1.058 202 E CA 2.370 58.752 56.400 -0.030 0.000 0.882 202 E CB -0.697 28.989 29.700 -0.024 0.000 0.774 202 E HN 0.661 nan 8.360 nan 0.000 0.467 203 A N -1.020 121.779 122.820 -0.035 0.000 2.520 203 A HA 0.524 4.842 4.320 -0.002 0.000 0.298 203 A C -1.548 176.000 177.584 -0.059 0.000 1.051 203 A CA -0.788 51.223 52.037 -0.044 0.000 0.690 203 A CB 1.163 20.137 19.000 -0.043 0.000 1.281 203 A HN 0.041 nan 8.150 nan 0.000 0.402 204 L N 3.040 124.221 121.223 -0.071 0.000 2.334 204 L HA 0.525 4.863 4.340 -0.002 0.000 0.277 204 L C -1.815 174.950 176.870 -0.176 0.000 1.075 204 L CA -1.914 52.862 54.840 -0.108 0.000 0.804 204 L CB 0.497 42.505 42.059 -0.084 0.000 1.174 204 L HN 0.531 nan 8.230 nan 0.000 0.438 205 P HA 0.162 nan 4.420 nan 0.000 0.265 205 P C 0.056 177.121 177.300 -0.392 0.000 1.193 205 P CA -0.077 62.751 63.100 -0.453 0.000 0.765 205 P CB 0.559 31.657 31.700 -1.004 0.000 0.823 206 I N -1.006 119.432 120.570 -0.220 0.000 9.119 206 I HA -0.263 3.905 4.170 -0.002 0.000 0.126 206 I C -2.110 173.967 176.117 -0.066 0.000 1.866 206 I CA 0.338 61.576 61.300 -0.102 0.000 2.042 206 I CB -0.765 37.209 38.000 -0.044 0.000 3.955 206 I HN 0.094 nan 8.210 nan 0.000 0.171 207 L N 5.473 126.683 121.223 -0.023 0.000 2.408 207 L HA 0.459 4.798 4.340 -0.002 0.000 0.268 207 L C 0.599 177.484 176.870 0.024 0.000 0.986 207 L CA -0.334 54.504 54.840 -0.004 0.000 0.820 207 L CB 1.388 43.442 42.059 -0.008 0.000 1.303 207 L HN 0.762 nan 8.230 nan 0.000 0.411 208 L N 1.334 122.589 121.223 0.053 0.000 2.129 208 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 208 L C 2.132 179.061 176.870 0.100 0.000 1.087 208 L CA 1.617 56.508 54.840 0.085 0.000 0.757 208 L CB -0.248 41.892 42.059 0.135 0.000 0.896 208 L HN 0.683 nan 8.230 nan 0.000 0.434 209 E N -0.124 120.122 120.200 0.078 0.000 2.017 209 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 209 E C 1.863 178.471 176.600 0.014 0.000 0.997 209 E CA 1.570 57.990 56.400 0.034 0.000 0.804 209 E CB -0.491 29.202 29.700 -0.012 0.000 0.757 209 E HN 0.526 nan 8.360 nan 0.000 0.448 210 D N 1.087 121.492 120.400 0.008 0.000 2.116 210 D HA -0.175 4.463 4.640 -0.002 0.000 0.193 210 D C 1.788 178.093 176.300 0.008 0.000 0.998 210 D CA 1.710 55.712 54.000 0.003 0.000 0.836 210 D CB -0.588 40.215 40.800 0.006 0.000 0.951 210 D HN 0.215 nan 8.370 nan 0.000 0.449 211 A N 0.064 122.895 122.820 0.019 0.000 2.125 211 A HA -0.062 4.256 4.320 -0.002 0.000 0.219 211 A C 1.959 179.546 177.584 0.005 0.000 1.156 211 A CA 1.305 53.355 52.037 0.022 0.000 0.671 211 A CB -0.097 18.921 19.000 0.030 0.000 0.794 211 A HN 0.177 nan 8.150 nan 0.000 0.459 212 S N -1.393 114.306 115.700 -0.002 0.000 2.578 212 S HA 0.218 4.687 4.470 -0.002 0.000 0.231 212 S C 0.587 175.149 174.600 -0.064 0.000 0.994 212 S CA -0.525 57.658 58.200 -0.029 0.000 0.956 212 S CB 0.183 63.394 63.200 0.018 0.000 0.870 212 S HN 0.523 nan 8.310 nan 0.000 0.494 213 R N 2.813 123.281 120.500 -0.054 0.000 2.267 213 R HA 0.243 4.582 4.340 -0.002 0.000 0.319 213 R C 0.042 176.286 176.300 -0.094 0.000 1.067 213 R CA 0.015 56.078 56.100 -0.062 0.000 0.936 213 R CB 0.591 30.870 30.300 -0.035 0.000 1.006 213 R HN 0.216 nan 8.270 nan 0.000 0.452 214 S N 2.991 118.628 115.700 -0.105 0.000 2.488 214 S HA 0.009 4.478 4.470 -0.002 0.000 0.278 214 S C 1.029 175.591 174.600 -0.063 0.000 1.259 214 S CA -0.301 57.828 58.200 -0.117 0.000 1.061 214 S CB 0.812 63.950 63.200 -0.104 0.000 0.910 214 S HN 0.687 nan 8.310 nan 0.000 0.491 215 E N 4.068 124.242 120.200 -0.043 0.000 2.086 215 E HA -0.260 4.088 4.350 -0.002 0.000 0.200 215 E C 2.348 178.938 176.600 -0.016 0.000 1.012 215 E CA 1.585 57.977 56.400 -0.015 0.000 0.812 215 E CB -0.508 29.198 29.700 0.009 0.000 0.743 215 E HN 0.926 nan 8.360 nan 0.000 0.453 216 A N 1.395 124.204 122.820 -0.017 0.000 1.971 216 A HA -0.322 3.997 4.320 -0.002 0.000 0.222 216 A C 1.928 179.500 177.584 -0.020 0.000 1.182 216 A CA 2.134 54.162 52.037 -0.015 0.000 0.649 216 A CB -0.534 18.456 19.000 -0.016 0.000 0.818 216 A HN 0.305 nan 8.150 nan 0.000 0.458 217 E N -0.621 119.563 120.200 -0.027 0.000 2.021 217 E HA 0.099 4.448 4.350 -0.002 0.000 0.189 217 E C 2.426 179.012 176.600 -0.024 0.000 0.980 217 E CA 0.601 56.984 56.400 -0.028 0.000 0.803 217 E CB -0.429 29.250 29.700 -0.036 0.000 0.766 217 E HN 0.539 nan 8.360 nan 0.000 0.449 218 A N 2.380 125.186 122.820 -0.024 0.000 1.954 218 A HA -0.359 3.960 4.320 -0.002 0.000 0.222 218 A C 2.225 179.801 177.584 -0.013 0.000 1.199 218 A CA 2.297 54.323 52.037 -0.018 0.000 0.657 218 A CB -0.767 18.224 19.000 -0.015 0.000 0.823 218 A HN 0.403 nan 8.150 nan 0.000 0.463 219 E N 0.203 120.396 120.200 -0.011 0.000 2.016 219 E HA -0.102 4.246 4.350 -0.002 0.000 0.190 219 E C 2.236 178.830 176.600 -0.010 0.000 0.985 219 E CA 1.420 57.815 56.400 -0.008 0.000 0.802 219 E CB -0.676 29.021 29.700 -0.006 0.000 0.762 219 E HN 0.475 nan 8.360 nan 0.000 0.448 220 A N 1.939 124.751 122.820 -0.013 0.000 1.859 220 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 220 A C 2.513 180.088 177.584 -0.015 0.000 1.209 220 A CA 3.048 55.077 52.037 -0.013 0.000 0.639 220 A CB -1.179 17.812 19.000 -0.015 0.000 0.835 220 A HN 0.478 nan 8.150 nan 0.000 0.450 221 A N -1.593 121.216 122.820 -0.017 0.000 2.206 221 A HA 0.401 4.719 4.320 -0.002 0.000 0.211 221 A C 1.675 179.249 177.584 -0.016 0.000 1.158 221 A CA 1.229 53.255 52.037 -0.018 0.000 0.761 221 A CB -1.255 17.732 19.000 -0.023 0.000 0.801 221 A HN 2.213 nan 8.150 nan 0.000 0.473 222 G N -0.560 108.232 108.800 -0.014 0.000 2.392 222 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.290 222 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.290 222 G C -0.413 174.480 174.900 -0.012 0.000 1.032 222 G CA 0.561 45.654 45.100 -0.011 0.000 1.269 222 G HN 0.612 nan 8.290 nan 0.000 0.511 223 L N 0.723 121.938 121.223 -0.013 0.000 2.409 223 L HA 0.551 4.889 4.340 -0.002 0.000 0.262 223 L C -2.023 174.841 176.870 -0.010 0.000 0.992 223 L CA -2.632 52.200 54.840 -0.014 0.000 0.817 223 L CB 2.298 44.346 42.059 -0.019 0.000 1.350 223 L HN 0.028 nan 8.230 nan 0.000 0.411 224 P HA -0.012 nan 4.420 nan 0.000 0.271 224 P C -0.443 176.858 177.300 0.001 0.000 1.228 224 P CA -0.098 63.001 63.100 -0.001 0.000 0.797 224 P CB 0.377 32.076 31.700 -0.002 0.000 0.914 225 V N -2.815 117.105 119.914 0.009 0.000 3.301 225 V HA 0.148 4.267 4.120 -0.002 0.000 0.477 225 V C 0.808 176.919 176.094 0.029 0.000 1.564 225 V CA -0.471 61.838 62.300 0.015 0.000 1.946 225 V CB -0.458 31.375 31.823 0.017 0.000 1.281 225 V HN 0.430 nan 8.190 nan 0.000 0.655 226 V N -0.634 119.298 119.914 0.029 0.000 0.680 226 V HA -0.407 3.712 4.120 -0.002 0.000 0.092 226 V C 0.861 176.984 176.094 0.049 0.000 0.956 226 V CA 2.307 64.632 62.300 0.043 0.000 3.134 226 V CB -1.764 30.090 31.823 0.052 0.000 0.291 226 V HN 1.218 nan 8.190 nan 0.000 0.251 227 N N -2.288 116.442 118.700 0.051 0.000 8.067 227 N HA -0.016 4.722 4.740 -0.002 0.000 0.048 227 N C -0.550 174.986 175.510 0.043 0.000 1.190 227 N CA 0.321 53.399 53.050 0.047 0.000 1.737 227 N CB -0.322 38.190 38.487 0.043 0.000 0.911 227 N HN 0.488 nan 8.380 nan 0.000 1.348 228 L N 2.111 123.357 121.223 0.038 0.000 2.197 228 L HA -0.160 4.179 4.340 -0.002 0.000 0.215 228 L C 1.747 178.625 176.870 0.013 0.000 1.095 228 L CA 2.452 57.307 54.840 0.026 0.000 0.764 228 L CB -0.216 41.856 42.059 0.023 0.000 0.897 228 L HN 0.739 nan 8.230 nan 0.000 0.436 229 D N -2.523 117.886 120.400 0.015 0.000 2.149 229 D HA -0.164 4.474 4.640 -0.002 0.000 0.206 229 D C 2.112 178.405 176.300 -0.013 0.000 0.967 229 D CA 1.396 55.396 54.000 -0.000 0.000 0.848 229 D CB 0.064 40.867 40.800 0.005 0.000 0.998 229 D HN 0.251 nan 8.370 nan 0.000 0.474 230 T N -0.965 113.600 114.554 0.019 0.000 2.904 230 T HA -0.033 4.316 4.350 -0.002 0.000 0.267 230 T C 1.973 176.715 174.700 0.070 0.000 1.059 230 T CA 0.835 62.965 62.100 0.049 0.000 1.137 230 T CB -0.115 68.825 68.868 0.119 0.000 0.879 230 T HN 0.050 nan 8.240 nan 0.000 0.467 231 R N 0.342 120.876 120.500 0.057 0.000 2.080 231 R HA -0.029 4.310 4.340 -0.002 0.000 0.236 231 R C 2.481 178.779 176.300 -0.003 0.000 1.137 231 R CA 1.618 57.750 56.100 0.053 0.000 0.943 231 R CB -0.544 29.776 30.300 0.034 0.000 0.846 231 R HN 0.401 nan 8.270 nan 0.000 0.431 232 L N 0.381 121.578 121.223 -0.043 0.000 2.046 232 L HA -0.202 4.136 4.340 -0.002 0.000 0.208 232 L C 1.517 178.290 176.870 -0.162 0.000 1.077 232 L CA 1.570 56.352 54.840 -0.097 0.000 0.747 232 L CB -0.660 41.355 42.059 -0.073 0.000 0.896 232 L HN 0.198 nan 8.230 nan 0.000 0.432 233 D N -1.203 119.064 120.400 -0.222 0.000 2.264 233 D HA -0.152 4.487 4.640 -0.002 0.000 0.208 233 D C 0.303 176.237 176.300 -0.610 0.000 0.966 233 D CA 1.074 54.824 54.000 -0.416 0.000 0.864 233 D CB 0.047 40.526 40.800 -0.534 0.000 0.933 233 D HN 0.301 nan 8.370 nan 0.000 0.499 234 Y N -0.451 119.828 120.300 -0.035 0.000 2.617 234 Y HA 0.341 4.890 4.550 -0.002 0.000 0.328 234 Y C 1.256 177.121 175.900 -0.057 0.000 0.946 234 Y CA -0.688 57.394 58.100 -0.031 0.000 1.241 234 Y CB 0.271 38.723 38.460 -0.014 0.000 1.226 234 Y HN -0.278 nan 8.280 nan 0.000 0.582 235 R N 0.845 121.310 120.500 -0.059 0.000 2.115 235 R HA -0.123 4.215 4.340 -0.002 0.000 0.230 235 R C 2.117 178.345 176.300 -0.120 0.000 1.111 235 R CA 1.740 57.747 56.100 -0.155 0.000 0.976 235 R CB -0.662 29.403 30.300 -0.392 0.000 0.870 235 R HN 0.424 nan 8.270 nan 0.000 0.445 236 V N -1.289 118.594 119.914 -0.051 0.000 2.332 236 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 236 V C 1.948 178.074 176.094 0.053 0.000 1.055 236 V CA 2.011 64.337 62.300 0.043 0.000 1.038 236 V CB -0.496 31.391 31.823 0.106 0.000 0.651 236 V HN 0.263 nan 8.190 nan 0.000 0.450 237 I N 0.852 121.460 120.570 0.064 0.000 2.277 237 I HA -0.092 4.076 4.170 -0.002 0.000 0.243 237 I C 2.466 178.606 176.117 0.039 0.000 1.094 237 I CA 1.995 63.326 61.300 0.052 0.000 1.393 237 I CB -0.583 37.450 38.000 0.054 0.000 1.078 237 I HN 0.370 nan 8.210 nan 0.000 0.417 238 D N 1.011 121.438 120.400 0.046 0.000 2.149 238 D HA -0.197 4.442 4.640 -0.002 0.000 0.198 238 D C 2.122 178.438 176.300 0.027 0.000 0.990 238 D CA 1.127 55.148 54.000 0.035 0.000 0.839 238 D CB 0.116 40.936 40.800 0.033 0.000 0.948 238 D HN 0.004 nan 8.370 nan 0.000 0.460 239 L N 0.489 121.732 121.223 0.034 0.000 2.127 239 L HA -0.083 4.255 4.340 -0.002 0.000 0.211 239 L C 2.337 179.242 176.870 0.059 0.000 1.089 239 L CA 1.359 56.244 54.840 0.074 0.000 0.757 239 L CB -1.030 41.099 42.059 0.117 0.000 0.899 239 L HN 0.099 nan 8.230 nan 0.000 0.434 240 R N -0.264 120.255 120.500 0.033 0.000 2.170 240 R HA -0.117 4.221 4.340 -0.002 0.000 0.242 240 R C 1.004 177.285 176.300 -0.031 0.000 1.145 240 R CA 0.898 56.999 56.100 0.001 0.000 0.984 240 R CB -0.623 29.666 30.300 -0.017 0.000 0.869 240 R HN 0.593 nan 8.270 nan 0.000 0.455 241 T N -2.497 112.045 114.554 -0.021 0.000 2.908 241 T HA -0.065 4.284 4.350 -0.002 0.000 0.325 241 T C 1.549 176.230 174.700 -0.032 0.000 1.092 241 T CA -0.261 61.818 62.100 -0.034 0.000 1.125 241 T CB 0.937 69.799 68.868 -0.010 0.000 1.016 241 T HN -0.131 nan 8.240 nan 0.000 0.550 242 V N 3.128 123.020 119.914 -0.036 0.000 2.392 242 V HA -0.189 3.929 4.120 -0.002 0.000 0.249 242 V C 3.062 179.148 176.094 -0.013 0.000 1.059 242 V CA 2.510 64.800 62.300 -0.018 0.000 1.051 242 V CB -1.470 30.352 31.823 -0.001 0.000 0.658 242 V HN 1.181 nan 8.190 nan 0.000 0.455 243 T N -1.745 112.796 114.554 -0.023 0.000 2.812 243 T HA -0.161 4.188 4.350 -0.002 0.000 0.264 243 T C 1.772 176.454 174.700 -0.031 0.000 1.042 243 T CA 1.371 63.461 62.100 -0.018 0.000 1.140 243 T CB -0.484 68.372 68.868 -0.020 0.000 0.870 243 T HN 0.400 nan 8.240 nan 0.000 0.445 244 N N 1.580 120.249 118.700 -0.051 0.000 2.069 244 N HA -0.119 4.619 4.740 -0.002 0.000 0.191 244 N C 2.137 177.604 175.510 -0.071 0.000 1.031 244 N CA 1.285 54.243 53.050 -0.154 0.000 0.852 244 N CB -0.505 37.932 38.487 -0.083 0.000 1.018 244 N HN 0.401 nan 8.380 nan 0.000 0.423 245 Q N 0.760 120.578 119.800 0.029 0.000 2.062 245 Q HA -0.109 4.229 4.340 -0.002 0.000 0.209 245 Q C 1.961 178.014 176.000 0.089 0.000 0.996 245 Q CA 1.810 57.664 55.803 0.084 0.000 0.859 245 Q CB -0.707 28.065 28.738 0.057 0.000 0.920 245 Q HN 0.458 nan 8.270 nan 0.000 0.415 246 A N -0.252 122.595 122.820 0.046 0.000 2.119 246 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 246 A C 2.119 179.727 177.584 0.040 0.000 1.153 246 A CA 0.453 52.525 52.037 0.059 0.000 0.692 246 A CB -0.398 18.613 19.000 0.019 0.000 0.799 246 A HN 0.288 nan 8.150 nan 0.000 0.458 247 I N -1.571 118.975 120.570 -0.042 0.000 2.141 247 I HA -0.163 4.005 4.170 -0.002 0.000 0.236 247 I C 1.766 177.883 176.117 -0.001 0.000 1.071 247 I CA 1.110 62.338 61.300 -0.120 0.000 1.345 247 I CB -0.357 37.406 38.000 -0.396 0.000 1.066 247 I HN 0.277 nan 8.210 nan 0.000 0.406 248 F N 1.041 120.995 119.950 0.006 0.000 2.449 248 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 248 F C 2.413 178.222 175.800 0.014 0.000 1.092 248 F CA 0.880 58.880 58.000 0.000 0.000 1.446 248 F CB -1.005 38.005 39.000 0.017 0.000 1.084 248 F HN -0.004 nan 8.300 nan 0.000 0.567 249 R N 0.698 121.332 120.500 0.222 0.000 2.057 249 R HA 0.002 4.341 4.340 -0.002 0.000 0.229 249 R C 2.290 178.675 176.300 0.142 0.000 1.136 249 R CA 1.151 57.393 56.100 0.237 0.000 0.952 249 R CB -0.649 29.827 30.300 0.293 0.000 0.848 249 R HN 0.228 nan 8.270 nan 0.000 0.430 250 I N 0.535 121.093 120.570 -0.020 0.000 2.264 250 I HA -0.315 3.854 4.170 -0.002 0.000 0.248 250 I C 2.488 178.416 176.117 -0.315 0.000 1.111 250 I CA 1.383 62.449 61.300 -0.390 0.000 1.382 250 I CB -0.513 37.316 38.000 -0.286 0.000 1.060 250 I HN 0.392 nan 8.210 nan 0.000 0.418 251 Q N 1.462 121.216 119.800 -0.076 0.000 2.061 251 Q HA -0.232 4.106 4.340 -0.002 0.000 0.204 251 Q C 2.319 178.251 176.000 -0.114 0.000 0.984 251 Q CA 2.223 57.995 55.803 -0.051 0.000 0.846 251 Q CB -0.110 28.692 28.738 0.106 0.000 0.902 251 Q HN 0.546 nan 8.270 nan 0.000 0.421 252 A N -0.063 122.718 122.820 -0.065 0.000 2.119 252 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 252 A C 2.076 179.616 177.584 -0.074 0.000 1.153 252 A CA 1.136 53.147 52.037 -0.042 0.000 0.692 252 A CB -0.687 18.328 19.000 0.026 0.000 0.799 252 A HN 0.593 nan 8.150 nan 0.000 0.458 253 G N -0.781 107.855 108.800 -0.272 0.000 2.484 253 G HA2 0.012 3.970 3.960 -0.002 0.000 0.218 253 G HA3 0.012 3.970 3.960 -0.002 0.000 0.218 253 G C 1.361 176.052 174.900 -0.348 0.000 1.130 253 G CA 1.121 45.954 45.100 -0.446 0.000 0.784 253 G HN 0.292 nan 8.290 nan 0.000 0.543 254 V N 0.326 120.032 119.914 -0.347 0.000 2.346 254 V HA -0.132 3.987 4.120 -0.002 0.000 0.244 254 V C 2.946 178.936 176.094 -0.174 0.000 1.037 254 V CA 1.487 63.607 62.300 -0.299 0.000 1.029 254 V CB -0.503 31.129 31.823 -0.318 0.000 0.663 254 V HN 0.450 nan 8.190 nan 0.000 0.454 255 C N 0.181 119.411 119.300 -0.117 0.000 2.411 255 C HA -0.177 4.282 4.460 -0.002 0.000 0.279 255 C C 2.739 177.765 174.990 0.060 0.000 1.288 255 C CA 1.563 60.569 59.018 -0.019 0.000 1.764 255 C CB -0.901 26.835 27.740 -0.006 0.000 1.974 255 C HN 0.749 nan 8.230 nan 0.000 0.498 256 E N 0.649 120.865 120.200 0.026 0.000 2.028 256 E HA -0.162 4.186 4.350 -0.002 0.000 0.191 256 E C 1.898 178.550 176.600 0.086 0.000 0.988 256 E CA 1.076 57.515 56.400 0.065 0.000 0.799 256 E CB -0.204 29.549 29.700 0.090 0.000 0.755 256 E HN 0.574 nan 8.360 nan 0.000 0.447 257 L N 0.419 121.680 121.223 0.063 0.000 2.275 257 L HA -0.072 4.266 4.340 -0.002 0.000 0.215 257 L C 2.222 179.219 176.870 0.212 0.000 1.119 257 L CA 0.504 55.448 54.840 0.172 0.000 0.790 257 L CB -0.414 41.631 42.059 -0.024 0.000 0.919 257 L HN 0.231 nan 8.230 nan 0.000 0.443 258 F N 1.246 121.120 119.950 -0.127 0.000 2.026 258 F HA -0.230 4.296 4.527 -0.002 0.000 0.296 258 F C 2.640 178.278 175.800 -0.271 0.000 1.133 258 F CA 1.694 59.550 58.000 -0.240 0.000 1.188 258 F CB -0.384 38.443 39.000 -0.289 0.000 0.968 258 F HN -0.084 nan 8.300 nan 0.000 0.476 259 R N -0.019 120.319 120.500 -0.270 0.000 2.092 259 R HA -0.168 4.171 4.340 -0.002 0.000 0.231 259 R C 2.219 178.386 176.300 -0.222 0.000 1.119 259 R CA 1.459 57.319 56.100 -0.400 0.000 0.970 259 R CB -0.667 29.570 30.300 -0.105 0.000 0.864 259 R HN 0.470 nan 8.270 nan 0.000 0.440 260 E N 0.407 120.568 120.200 -0.064 0.000 2.077 260 E HA -0.251 4.097 4.350 -0.002 0.000 0.193 260 E C 1.718 178.216 176.600 -0.171 0.000 0.989 260 E CA 1.207 57.590 56.400 -0.028 0.000 0.800 260 E CB -0.129 29.652 29.700 0.134 0.000 0.746 260 E HN 0.365 nan 8.360 nan 0.000 0.452 261 Y N 0.269 120.367 120.300 -0.337 0.000 2.242 261 Y HA -0.141 4.407 4.550 -0.002 0.000 0.291 261 Y C 1.831 177.468 175.900 -0.438 0.000 1.137 261 Y CA 0.953 58.717 58.100 -0.559 0.000 1.181 261 Y CB -0.094 38.028 38.460 -0.563 0.000 0.989 261 Y HN 0.106 nan 8.280 nan 0.000 0.527 262 L N 0.290 121.163 121.223 -0.582 0.000 2.141 262 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 262 L C 2.577 179.290 176.870 -0.262 0.000 1.094 262 L CA 1.802 56.224 54.840 -0.696 0.000 0.763 262 L CB -1.634 39.777 42.059 -1.081 0.000 0.908 262 L HN 0.359 nan 8.230 nan 0.000 0.437 263 A N -1.885 120.813 122.820 -0.204 0.000 2.067 263 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 263 A C 2.190 179.710 177.584 -0.106 0.000 1.158 263 A CA 1.751 53.751 52.037 -0.062 0.000 0.661 263 A CB -0.718 18.255 19.000 -0.045 0.000 0.801 263 A HN 0.413 nan 8.150 nan 0.000 0.452 264 T N -0.120 114.290 114.554 -0.239 0.000 3.072 264 T HA 0.003 4.352 4.350 -0.002 0.000 0.266 264 T C 1.160 175.735 174.700 -0.207 0.000 1.127 264 T CA 0.992 62.944 62.100 -0.248 0.000 1.107 264 T CB -0.011 68.621 68.868 -0.392 0.000 0.910 264 T HN 0.235 nan 8.240 nan 0.000 0.513 265 K N 0.927 121.237 120.400 -0.151 0.000 2.455 265 K HA 0.173 4.492 4.320 -0.002 0.000 0.206 265 K C 0.049 176.694 176.600 0.074 0.000 1.027 265 K CA -0.155 56.138 56.287 0.010 0.000 1.113 265 K CB 0.532 33.154 32.500 0.204 0.000 0.850 265 K HN 0.085 nan 8.250 nan 0.000 0.503 266 K N 0.336 120.756 120.400 0.033 0.000 3.257 266 K HA -0.197 4.121 4.320 -0.002 0.000 0.270 266 K C -0.367 176.228 176.600 -0.008 0.000 0.984 266 K CA 0.693 56.979 56.287 -0.001 0.000 0.739 266 K CB -2.669 29.793 32.500 -0.064 0.000 1.351 266 K HN 0.086 nan 8.250 nan 0.000 0.463 267 F N 0.203 120.145 119.950 -0.013 0.000 2.379 267 F HA 0.242 4.767 4.527 -0.002 0.000 0.332 267 F C 1.325 177.180 175.800 0.091 0.000 1.096 267 F CA -0.135 57.909 58.000 0.073 0.000 1.105 267 F CB 1.380 40.459 39.000 0.132 0.000 1.189 267 F HN -0.132 nan 8.300 nan 0.000 0.515 268 T N 2.809 117.477 114.554 0.190 0.000 2.756 268 T HA 0.135 4.484 4.350 -0.002 0.000 0.290 268 T C -0.291 174.299 174.700 -0.183 0.000 0.985 268 T CA -0.676 61.454 62.100 0.049 0.000 0.955 268 T CB 0.702 69.621 68.868 0.086 0.000 0.930 268 T HN 0.533 nan 8.240 nan 0.000 0.451 269 E N 2.713 122.679 120.200 -0.390 0.000 2.415 269 E HA 0.311 4.660 4.350 -0.002 0.000 0.262 269 E C -0.342 176.006 176.600 -0.421 0.000 1.038 269 E CA -0.313 55.603 56.400 -0.806 0.000 0.921 269 E CB 0.524 29.924 29.700 -0.499 0.000 0.950 269 E HN 0.488 nan 8.360 nan 0.000 0.438 270 V N 1.064 120.761 119.914 -0.363 0.000 3.147 270 V HA 0.488 4.607 4.120 -0.002 0.000 0.306 270 V C -1.288 174.780 176.094 -0.043 0.000 1.209 270 V CA -0.907 61.229 62.300 -0.273 0.000 1.023 270 V CB 1.888 33.550 31.823 -0.270 0.000 1.059 270 V HN 0.810 nan 8.190 nan 0.000 0.435 271 H N 1.387 120.385 119.070 -0.120 0.000 2.953 271 H HA 0.580 5.135 4.556 -0.002 0.000 0.290 271 H C -0.068 175.221 175.328 -0.066 0.000 1.113 271 H CA -0.221 55.783 56.048 -0.074 0.000 1.454 271 H CB 1.615 31.348 29.762 -0.050 0.000 1.525 271 H HN 1.033 nan 8.280 nan 0.000 0.505 272 T N 0.912 115.498 114.554 0.054 0.000 2.874 272 T HA 0.377 4.726 4.350 -0.002 0.000 0.281 272 T C -2.160 172.557 174.700 0.027 0.000 0.994 272 T CA -1.799 60.309 62.100 0.013 0.000 1.015 272 T CB 1.879 70.745 68.868 -0.004 0.000 1.028 272 T HN 0.290 nan 8.240 nan 0.000 0.523 273 P HA 0.440 nan 4.420 nan 0.000 0.279 273 P C -0.144 177.149 177.300 -0.012 0.000 1.276 273 P CA -0.639 62.468 63.100 0.011 0.000 0.801 273 P CB 1.108 32.818 31.700 0.016 0.000 1.127 274 K N -0.418 119.959 120.400 -0.038 0.000 2.362 274 K HA 0.263 4.581 4.320 -0.002 0.000 0.203 274 K C 0.915 177.447 176.600 -0.114 0.000 1.198 274 K CA 0.243 56.468 56.287 -0.105 0.000 0.908 274 K CB -0.622 31.764 32.500 -0.189 0.000 1.236 274 K HN 0.324 nan 8.250 nan 0.000 0.487 275 L N 3.394 124.572 121.223 -0.075 0.000 2.597 275 L HA -0.008 4.330 4.340 -0.002 0.000 0.271 275 L C -0.273 176.573 176.870 -0.040 0.000 1.157 275 L CA -0.203 54.607 54.840 -0.050 0.000 0.928 275 L CB -0.078 42.005 42.059 0.041 0.000 1.216 275 L HN -0.098 nan 8.230 nan 0.000 0.481 276 L N 2.490 123.700 121.223 -0.022 0.000 2.334 276 L HA 0.467 4.806 4.340 -0.002 0.000 0.270 276 L C 1.244 178.141 176.870 0.044 0.000 1.018 276 L CA 0.214 55.065 54.840 0.018 0.000 0.811 276 L CB 1.462 43.544 42.059 0.039 0.000 1.271 276 L HN 0.479 nan 8.230 nan 0.000 0.443 277 G N 0.156 108.983 108.800 0.045 0.000 2.623 277 G HA2 0.414 4.373 3.960 -0.002 0.000 0.214 277 G HA3 0.414 4.373 3.960 -0.002 0.000 0.214 277 G C 0.205 175.184 174.900 0.133 0.000 1.138 277 G CA 0.897 46.026 45.100 0.049 0.000 0.794 277 G HN 0.762 nan 8.290 nan 0.000 0.535 278 A N -0.307 122.578 122.820 0.109 0.000 2.604 278 A HA 0.727 5.045 4.320 -0.002 0.000 0.295 278 A C -2.956 174.490 177.584 -0.230 0.000 1.067 278 A CA -1.139 50.855 52.037 -0.072 0.000 0.683 278 A CB 1.463 20.433 19.000 -0.050 0.000 1.281 278 A HN -0.011 nan 8.150 nan 0.000 0.407 279 P HA 0.344 nan 4.420 nan 0.000 0.274 279 P C -0.143 177.047 177.300 -0.183 0.000 1.231 279 P CA 0.023 62.855 63.100 -0.447 0.000 0.790 279 P CB 1.264 32.578 31.700 -0.643 0.000 0.951 280 S N 0.228 115.868 115.700 -0.100 0.000 2.508 280 S HA 0.262 4.731 4.470 -0.002 0.000 0.284 280 S C -0.010 174.613 174.600 0.039 0.000 1.192 280 S CA -0.810 57.386 58.200 -0.007 0.000 1.070 280 S CB 0.694 63.852 63.200 -0.069 0.000 1.004 280 S HN 0.366 nan 8.310 nan 0.000 0.493 281 E N 1.888 122.149 120.200 0.103 0.000 2.159 281 E HA 0.461 4.810 4.350 -0.002 0.000 0.272 281 E C 0.715 177.424 176.600 0.181 0.000 1.138 281 E CA 0.361 56.821 56.400 0.099 0.000 0.915 281 E CB -0.018 29.722 29.700 0.067 0.000 1.028 281 E HN 1.047 nan 8.360 nan 0.000 0.423 282 G N 2.032 110.910 108.800 0.130 0.000 2.525 282 G HA2 0.211 4.169 3.960 -0.002 0.000 0.685 282 G HA3 0.211 4.169 3.960 -0.002 0.000 0.685 282 G C 0.219 175.182 174.900 0.104 0.000 1.290 282 G CA -0.527 44.666 45.100 0.154 0.000 0.915 282 G HN 0.967 nan 8.290 nan 0.000 0.548 283 G N -1.096 107.752 108.800 0.081 0.000 2.593 283 G HA2 0.263 4.221 3.960 -0.002 0.000 0.237 283 G HA3 0.263 4.221 3.960 -0.002 0.000 0.237 283 G C 0.764 175.689 174.900 0.041 0.000 1.312 283 G CA 1.045 46.173 45.100 0.046 0.000 0.896 283 G HN 2.404 nan 8.290 nan 0.000 0.574 284 S N -1.167 114.558 115.700 0.041 0.000 2.624 284 S HA 0.609 5.077 4.470 -0.002 0.000 0.263 284 S C 1.105 175.712 174.600 0.011 0.000 1.287 284 S CA 0.940 59.165 58.200 0.041 0.000 0.990 284 S CB 1.040 64.285 63.200 0.076 0.000 0.950 284 S HN 1.736 nan 8.310 nan 0.000 0.561 285 S N 0.150 115.841 115.700 -0.016 0.000 2.596 285 S HA 0.473 4.942 4.470 -0.002 0.000 0.260 285 S C -0.815 173.723 174.600 -0.103 0.000 1.336 285 S CA -0.495 57.663 58.200 -0.071 0.000 0.993 285 S CB 0.312 63.443 63.200 -0.115 0.000 0.923 285 S HN 0.549 nan 8.310 nan 0.000 0.567 286 V N 2.800 122.639 119.914 -0.125 0.000 2.760 286 V HA 0.451 4.570 4.120 -0.002 0.000 0.309 286 V C -1.200 174.840 176.094 -0.091 0.000 1.077 286 V CA -0.733 61.528 62.300 -0.064 0.000 0.910 286 V CB 1.703 33.561 31.823 0.059 0.000 1.008 286 V HN 0.830 nan 8.190 nan 0.000 0.424 287 F N 2.705 122.725 119.950 0.117 0.000 2.445 287 F HA 0.290 4.816 4.527 -0.002 0.000 0.359 287 F C 0.847 176.650 175.800 0.005 0.000 1.101 287 F CA -0.036 58.007 58.000 0.071 0.000 1.177 287 F CB 0.657 39.689 39.000 0.053 0.000 1.110 287 F HN 0.517 nan 8.300 nan 0.000 0.522 288 E N 4.055 124.333 120.200 0.130 0.000 2.052 288 E HA 0.310 4.658 4.350 -0.002 0.000 0.283 288 E C -1.231 175.272 176.600 -0.162 0.000 1.071 288 E CA -0.408 55.897 56.400 -0.158 0.000 0.851 288 E CB 0.687 30.379 29.700 -0.015 0.000 1.066 288 E HN 0.405 nan 8.360 nan 0.000 0.396 289 V N 4.736 124.490 119.914 -0.267 0.000 2.432 289 V HA 0.109 4.227 4.120 -0.002 0.000 0.275 289 V C 0.644 176.657 176.094 -0.134 0.000 1.043 289 V CA -0.544 61.668 62.300 -0.146 0.000 0.925 289 V CB 1.439 33.200 31.823 -0.104 0.000 0.985 289 V HN 0.737 nan 8.190 nan 0.000 0.466 290 T N 4.369 118.875 114.554 -0.081 0.000 2.900 290 T HA 0.254 4.602 4.350 -0.002 0.000 0.307 290 T C -0.737 173.961 174.700 -0.005 0.000 1.065 290 T CA 0.552 62.621 62.100 -0.051 0.000 1.105 290 T CB 0.076 68.904 68.868 -0.066 0.000 0.979 290 T HN 0.638 nan 8.240 nan 0.000 0.544 291 Y N 3.282 123.490 120.300 -0.154 0.000 2.347 291 Y HA 0.371 4.919 4.550 -0.002 0.000 0.339 291 Y C -0.534 175.327 175.900 -0.065 0.000 1.152 291 Y CA -1.301 56.688 58.100 -0.185 0.000 1.321 291 Y CB -0.483 37.947 38.460 -0.050 0.000 1.137 291 Y HN 0.748 nan 8.280 nan 0.000 0.486 292 F N 1.217 121.195 119.950 0.047 0.000 2.181 292 F HA -0.423 4.103 4.527 -0.002 0.000 0.317 292 F C 1.476 177.321 175.800 0.075 0.000 0.129 292 F CA 0.953 58.981 58.000 0.046 0.000 0.911 292 F CB -0.492 38.560 39.000 0.086 0.000 4.128 292 F HN 0.315 nan 8.300 nan 0.000 0.142 293 K N 0.876 121.445 120.400 0.282 0.000 2.281 293 K HA 0.021 4.340 4.320 -0.002 0.000 0.203 293 K C 1.323 178.008 176.600 0.143 0.000 1.046 293 K CA 1.178 57.561 56.287 0.160 0.000 0.938 293 K CB -1.053 31.524 32.500 0.129 0.000 0.737 293 K HN 0.659 nan 8.250 nan 0.000 0.458 294 G N 0.497 109.416 108.800 0.198 0.000 2.735 294 G HA2 0.227 4.186 3.960 -0.002 0.000 0.192 294 G HA3 0.227 4.186 3.960 -0.002 0.000 0.192 294 G C -0.696 174.272 174.900 0.113 0.000 1.547 294 G CA -0.223 44.964 45.100 0.146 0.000 1.080 294 G HN 0.153 nan 8.290 nan 0.000 0.569 295 K N -1.961 118.481 120.400 0.070 0.000 2.583 295 K HA 0.550 4.868 4.320 -0.002 0.000 0.260 295 K C -1.138 175.389 176.600 -0.122 0.000 0.931 295 K CA -0.490 55.788 56.287 -0.016 0.000 0.849 295 K CB 1.640 34.146 32.500 0.010 0.000 1.347 295 K HN 0.828 nan 8.250 nan 0.000 0.425 296 A N 2.188 124.812 122.820 -0.327 0.000 2.483 296 A HA 0.851 5.169 4.320 -0.002 0.000 0.286 296 A C -1.926 175.131 177.584 -0.879 0.000 1.207 296 A CA -0.591 51.213 52.037 -0.389 0.000 0.764 296 A CB 0.901 19.720 19.000 -0.302 0.000 1.341 296 A HN 0.525 nan 8.150 nan 0.000 0.428 297 Y N -0.647 119.626 120.300 -0.045 0.000 2.457 297 Y HA 0.509 5.057 4.550 -0.002 0.000 0.343 297 Y C -0.125 175.734 175.900 -0.068 0.000 0.994 297 Y CA -0.621 57.462 58.100 -0.029 0.000 1.031 297 Y CB 1.635 40.079 38.460 -0.027 0.000 1.246 297 Y HN 0.564 nan 8.280 nan 0.000 0.449 298 L N 2.934 124.158 121.223 0.001 0.000 2.426 298 L HA 0.431 4.769 4.340 -0.002 0.000 0.271 298 L C 0.577 177.398 176.870 -0.081 0.000 1.169 298 L CA -0.743 53.995 54.840 -0.168 0.000 0.836 298 L CB 0.621 42.472 42.059 -0.347 0.000 1.112 298 L HN 0.827 nan 8.230 nan 0.000 0.465 299 A N 2.865 125.595 122.820 -0.150 0.000 2.476 299 A HA 0.108 4.427 4.320 -0.002 0.000 0.275 299 A C 1.135 178.726 177.584 0.012 0.000 1.133 299 A CA -0.324 51.673 52.037 -0.067 0.000 0.797 299 A CB 0.134 19.092 19.000 -0.070 0.000 1.081 299 A HN 0.909 nan 8.150 nan 0.000 0.510 300 Q N 2.359 122.169 119.800 0.016 0.000 2.291 300 Q HA 0.006 4.345 4.340 -0.002 0.000 0.206 300 Q C 0.450 176.486 176.000 0.060 0.000 0.976 300 Q CA 1.421 57.270 55.803 0.077 0.000 0.875 300 Q CB -0.007 28.749 28.738 0.030 0.000 0.927 300 Q HN 0.733 nan 8.270 nan 0.000 0.450 301 S N -0.406 115.281 115.700 -0.021 0.000 2.606 301 S HA 0.222 4.691 4.470 -0.002 0.000 0.290 301 S C -2.808 171.753 174.600 -0.066 0.000 1.103 301 S CA -1.001 57.185 58.200 -0.023 0.000 0.870 301 S CB 1.626 64.826 63.200 0.000 0.000 1.077 301 S HN 0.146 nan 8.310 nan 0.000 0.448 302 P HA 0.102 nan 4.420 nan 0.000 0.258 302 P C 0.822 178.133 177.300 0.019 0.000 1.559 302 P CA -0.028 63.071 63.100 -0.003 0.000 0.855 302 P CB 0.309 32.024 31.700 0.025 0.000 1.594 303 Q N -0.042 119.743 119.800 -0.027 0.000 1.948 303 Q HA -0.140 4.198 4.340 -0.002 0.000 0.205 303 Q C 1.736 177.832 176.000 0.159 0.000 0.992 303 Q CA 1.634 57.442 55.803 0.008 0.000 0.849 303 Q CB -0.803 27.868 28.738 -0.111 0.000 0.918 303 Q HN 0.237 nan 8.270 nan 0.000 0.421 304 F N 1.081 120.935 119.950 -0.159 0.000 2.065 304 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 304 F C 2.220 178.058 175.800 0.064 0.000 1.112 304 F CA 0.995 58.941 58.000 -0.090 0.000 1.212 304 F CB -1.369 37.479 39.000 -0.253 0.000 0.975 304 F HN 0.291 nan 8.300 nan 0.000 0.476 305 N N 0.269 119.100 118.700 0.218 0.000 2.069 305 N HA -0.211 4.527 4.740 -0.002 0.000 0.191 305 N C 1.903 177.449 175.510 0.060 0.000 1.031 305 N CA 1.415 54.532 53.050 0.111 0.000 0.852 305 N CB -0.193 38.327 38.487 0.055 0.000 1.018 305 N HN 0.322 nan 8.380 nan 0.000 0.423 306 K N 0.938 121.382 120.400 0.073 0.000 2.362 306 K HA -0.106 4.213 4.320 -0.002 0.000 0.200 306 K C 1.470 178.120 176.600 0.084 0.000 1.046 306 K CA 1.064 57.385 56.287 0.057 0.000 0.952 306 K CB 0.062 32.620 32.500 0.098 0.000 0.753 306 K HN 0.329 nan 8.250 nan 0.000 0.466 307 Q N 0.552 120.438 119.800 0.144 0.000 2.096 307 Q HA -0.068 4.271 4.340 -0.002 0.000 0.197 307 Q C 2.205 178.188 176.000 -0.028 0.000 0.964 307 Q CA 1.107 57.016 55.803 0.176 0.000 0.838 307 Q CB 0.124 29.095 28.738 0.388 0.000 0.906 307 Q HN 0.466 nan 8.270 nan 0.000 0.444 308 Q N 0.559 120.345 119.800 -0.023 0.000 2.084 308 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 308 Q C 2.256 178.193 176.000 -0.106 0.000 0.978 308 Q CA 0.958 56.693 55.803 -0.114 0.000 0.844 308 Q CB -0.262 28.457 28.738 -0.031 0.000 0.898 308 Q HN 0.420 nan 8.270 nan 0.000 0.426 309 L N 0.334 121.495 121.223 -0.104 0.000 2.261 309 L HA -0.163 4.176 4.340 -0.002 0.000 0.216 309 L C 2.268 179.113 176.870 -0.042 0.000 1.114 309 L CA 0.510 55.252 54.840 -0.163 0.000 0.777 309 L CB -0.483 41.363 42.059 -0.356 0.000 0.910 309 L HN 0.198 nan 8.230 nan 0.000 0.440 310 I N -0.767 119.750 120.570 -0.089 0.000 2.353 310 I HA -0.181 3.987 4.170 -0.002 0.000 0.248 310 I C 2.519 178.549 176.117 -0.145 0.000 1.119 310 I CA 1.094 62.317 61.300 -0.129 0.000 1.417 310 I CB -0.448 37.360 38.000 -0.320 0.000 1.078 310 I HN 0.065 nan 8.210 nan 0.000 0.421 311 V N 1.406 121.209 119.914 -0.185 0.000 2.358 311 V HA -0.163 3.956 4.120 -0.002 0.000 0.246 311 V C 2.275 178.342 176.094 -0.046 0.000 1.047 311 V CA 1.615 63.818 62.300 -0.162 0.000 1.035 311 V CB -0.772 30.898 31.823 -0.256 0.000 0.658 311 V HN 0.461 nan 8.190 nan 0.000 0.452 312 A N -0.877 121.956 122.820 0.021 0.000 2.223 312 A HA -0.001 4.318 4.320 -0.002 0.000 0.222 312 A C 0.940 178.611 177.584 0.145 0.000 1.317 312 A CA 0.915 53.023 52.037 0.118 0.000 0.985 312 A CB -0.952 18.183 19.000 0.224 0.000 0.858 312 A HN 0.698 nan 8.150 nan 0.000 0.496 313 D N -3.445 116.984 120.400 0.049 0.000 3.006 313 D HA -0.245 4.393 4.640 -0.002 0.000 0.208 313 D C 0.395 176.690 176.300 -0.008 0.000 1.116 313 D CA 1.447 55.437 54.000 -0.017 0.000 0.998 313 D CB -1.797 38.949 40.800 -0.089 0.000 1.124 313 D HN 0.543 nan 8.370 nan 0.000 0.413 314 F N 0.544 120.441 119.950 -0.089 0.000 2.373 314 F HA -0.144 4.381 4.527 -0.002 0.000 0.300 314 F C 2.066 177.804 175.800 -0.103 0.000 1.080 314 F CA 1.522 59.469 58.000 -0.087 0.000 1.417 314 F CB 0.088 39.042 39.000 -0.076 0.000 1.070 314 F HN -0.073 nan 8.300 nan 0.000 0.546 315 E N -0.684 119.549 120.200 0.054 0.000 4.153 315 E HA -0.322 4.026 4.350 -0.002 0.000 0.193 315 E C 0.380 176.933 176.600 -0.077 0.000 1.249 315 E CA 1.640 58.019 56.400 -0.034 0.000 2.292 315 E CB -0.984 28.667 29.700 -0.082 0.000 1.844 315 E HN 0.313 nan 8.360 nan 0.000 0.356 316 R N 0.867 121.273 120.500 -0.157 0.000 2.388 316 R HA 0.607 4.946 4.340 -0.002 0.000 0.314 316 R C -0.231 176.025 176.300 -0.075 0.000 0.959 316 R CA -0.253 55.613 56.100 -0.390 0.000 0.851 316 R CB 2.264 31.938 30.300 -1.044 0.000 1.168 316 R HN 0.093 nan 8.270 nan 0.000 0.472 317 V N 4.083 124.085 119.914 0.146 0.000 3.158 317 V HA 0.733 4.852 4.120 -0.002 0.000 0.315 317 V C -1.667 174.681 176.094 0.424 0.000 1.148 317 V CA -0.578 61.834 62.300 0.187 0.000 1.042 317 V CB 2.315 34.174 31.823 0.061 0.000 1.101 317 V HN 0.767 nan 8.190 nan 0.000 0.448 318 Y N 0.827 121.234 120.300 0.179 0.000 2.721 318 Y HA 0.702 5.250 4.550 -0.002 0.000 0.357 318 Y C -1.382 174.589 175.900 0.118 0.000 1.183 318 Y CA -1.033 57.151 58.100 0.140 0.000 1.231 318 Y CB 0.534 38.996 38.460 0.003 0.000 1.390 318 Y HN 0.740 nan 8.280 nan 0.000 0.488 319 E N 3.592 124.029 120.200 0.396 0.000 2.392 319 E HA 0.755 5.104 4.350 -0.002 0.000 0.279 319 E C -2.078 174.725 176.600 0.338 0.000 0.964 319 E CA -0.934 55.610 56.400 0.240 0.000 0.777 319 E CB 2.328 32.097 29.700 0.114 0.000 1.249 319 E HN 0.751 nan 8.360 nan 0.000 0.449 320 I N 2.735 123.442 120.570 0.229 0.000 2.478 320 I HA 0.721 4.890 4.170 -0.002 0.000 0.287 320 I C 0.034 176.153 176.117 0.003 0.000 1.042 320 I CA -0.508 60.877 61.300 0.142 0.000 1.067 320 I CB 1.892 40.008 38.000 0.194 0.000 1.233 320 I HN 0.692 nan 8.210 nan 0.000 0.431 321 G N 6.524 115.295 108.800 -0.047 0.000 2.349 321 G HA2 0.372 4.330 3.960 -0.002 0.000 0.294 321 G HA3 0.372 4.330 3.960 -0.002 0.000 0.294 321 G C -3.330 171.488 174.900 -0.136 0.000 1.380 321 G CA -0.668 44.378 45.100 -0.089 0.000 0.811 321 G HN 0.285 nan 8.290 nan 0.000 0.519 322 P HA 0.424 nan 4.420 nan 0.000 0.271 322 P C -0.627 176.581 177.300 -0.153 0.000 1.216 322 P CA -0.082 62.867 63.100 -0.252 0.000 0.771 322 P CB 1.758 33.309 31.700 -0.247 0.000 0.864 323 V N 4.693 124.323 119.914 -0.474 0.000 2.407 323 V HA 0.331 4.449 4.120 -0.002 0.000 0.291 323 V C -0.172 175.821 176.094 -0.169 0.000 1.018 323 V CA -0.381 61.727 62.300 -0.319 0.000 0.842 323 V CB 0.730 32.009 31.823 -0.907 0.000 0.996 323 V HN 0.334 nan 8.190 nan 0.000 0.426 324 F N 4.202 124.133 119.950 -0.031 0.000 2.432 324 F HA 0.805 5.330 4.527 -0.002 0.000 0.329 324 F C 0.572 176.559 175.800 0.312 0.000 1.076 324 F CA -1.262 56.839 58.000 0.168 0.000 1.018 324 F CB 1.371 40.473 39.000 0.170 0.000 1.201 324 F HN 0.234 nan 8.300 nan 0.000 0.489 325 R N 1.001 121.889 120.500 0.646 0.000 2.549 325 R HA 0.418 4.756 4.340 -0.002 0.000 0.291 325 R C -0.152 176.327 176.300 0.299 0.000 1.164 325 R CA -0.585 55.757 56.100 0.404 0.000 0.973 325 R CB 1.371 31.879 30.300 0.346 0.000 1.210 325 R HN 0.751 nan 8.270 nan 0.000 0.422 326 A N 1.875 124.533 122.820 -0.271 0.000 2.239 326 A HA -0.030 4.289 4.320 -0.002 0.000 0.209 326 A C 0.577 178.010 177.584 -0.253 0.000 1.171 326 A CA 0.611 52.137 52.037 -0.851 0.000 0.768 326 A CB -0.061 18.195 19.000 -1.240 0.000 0.790 326 A HN 0.493 nan 8.150 nan 0.000 0.478 327 E N 1.013 121.182 120.200 -0.052 0.000 2.414 327 E HA -0.044 4.305 4.350 -0.002 0.000 0.263 327 E C -0.286 176.339 176.600 0.041 0.000 1.000 327 E CA -0.199 56.203 56.400 0.003 0.000 0.914 327 E CB 0.279 30.004 29.700 0.042 0.000 0.948 327 E HN 0.294 nan 8.360 nan 0.000 0.444 328 N N 2.061 120.776 118.700 0.024 0.000 3.254 328 N HA -0.073 4.665 4.740 -0.002 0.000 0.308 328 N C -0.989 174.534 175.510 0.022 0.000 1.281 328 N CA 0.098 53.171 53.050 0.039 0.000 1.212 328 N CB -0.140 38.364 38.487 0.029 0.000 1.478 328 N HN 0.150 nan 8.380 nan 0.000 0.548 329 S N 1.379 117.094 115.700 0.026 0.000 2.410 329 S HA 0.323 4.792 4.470 -0.002 0.000 0.304 329 S C -0.578 174.022 174.600 -0.000 0.000 1.095 329 S CA -0.797 57.383 58.200 -0.034 0.000 1.089 329 S CB -0.051 63.103 63.200 -0.076 0.000 0.968 329 S HN 0.366 nan 8.310 nan 0.000 0.480 330 N N 4.181 122.873 118.700 -0.012 0.000 2.444 330 N HA 0.421 5.159 4.740 -0.002 0.000 0.262 330 N C -1.048 174.473 175.510 0.018 0.000 0.974 330 N CA -0.403 52.661 53.050 0.023 0.000 0.933 330 N CB 1.894 40.398 38.487 0.028 0.000 1.137 330 N HN 0.500 nan 8.380 nan 0.000 0.498 331 T N -0.755 113.832 114.554 0.055 0.000 2.802 331 T HA 0.065 4.414 4.350 -0.002 0.000 0.311 331 T C 0.672 175.440 174.700 0.114 0.000 1.405 331 T CA -0.681 61.470 62.100 0.085 0.000 1.016 331 T CB 0.994 69.888 68.868 0.044 0.000 1.352 331 T HN 0.713 nan 8.240 nan 0.000 0.498 332 H N 0.334 119.475 119.070 0.117 0.000 2.567 332 H HA 0.174 4.729 4.556 -0.002 0.000 0.276 332 H C 0.952 176.361 175.328 0.135 0.000 1.016 332 H CA 0.832 56.946 56.048 0.110 0.000 1.186 332 H CB 0.008 29.838 29.762 0.113 0.000 1.351 332 H HN 0.482 nan 8.280 nan 0.000 0.605 333 R N -1.139 119.156 120.500 -0.342 0.000 2.481 333 R HA 0.262 4.601 4.340 -0.002 0.000 0.396 333 R C -1.607 174.536 176.300 -0.262 0.000 0.950 333 R CA -0.654 55.253 56.100 -0.321 0.000 1.095 333 R CB -0.767 29.246 30.300 -0.479 0.000 1.472 333 R HN 0.264 nan 8.270 nan 0.000 0.628 334 H N 0.464 119.435 119.070 -0.165 0.000 2.877 334 H HA 0.516 5.070 4.556 -0.002 0.000 0.347 334 H C -1.095 174.185 175.328 -0.080 0.000 1.042 334 H CA -0.272 55.694 56.048 -0.137 0.000 1.276 334 H CB 1.912 31.624 29.762 -0.082 0.000 1.681 334 H HN 0.120 nan 8.280 nan 0.000 0.521 335 M N 0.682 120.263 119.600 -0.032 0.000 2.690 335 M HA 0.224 4.702 4.480 -0.002 0.000 0.302 335 M C 0.903 177.275 176.300 0.120 0.000 1.234 335 M CA -0.644 54.682 55.300 0.044 0.000 0.853 335 M CB 2.313 34.929 32.600 0.026 0.000 1.748 335 M HN 0.796 nan 8.290 nan 0.000 0.469 336 T N -2.634 112.007 114.554 0.144 0.000 3.055 336 T HA 0.088 4.437 4.350 -0.002 0.000 0.265 336 T C 0.286 175.096 174.700 0.183 0.000 1.111 336 T CA 0.603 62.840 62.100 0.229 0.000 1.118 336 T CB -0.017 68.983 68.868 0.221 0.000 0.909 336 T HN 0.684 nan 8.240 nan 0.000 0.501 337 E N 0.123 120.371 120.200 0.081 0.000 2.290 337 E HA 0.534 4.882 4.350 -0.002 0.000 0.274 337 E C -1.430 175.215 176.600 0.075 0.000 0.889 337 E CA -1.200 55.131 56.400 -0.116 0.000 0.760 337 E CB 1.389 30.851 29.700 -0.397 0.000 1.206 337 E HN 0.333 nan 8.360 nan 0.000 0.419 338 F N -0.035 119.781 119.950 -0.224 0.000 2.685 338 F HA 0.577 5.102 4.527 -0.002 0.000 0.315 338 F C -0.771 174.937 175.800 -0.154 0.000 1.126 338 F CA -1.058 56.848 58.000 -0.157 0.000 0.950 338 F CB 1.156 40.087 39.000 -0.114 0.000 1.360 338 F HN 0.167 nan 8.300 nan 0.000 0.469 339 T N -0.071 114.425 114.554 -0.097 0.000 2.781 339 T HA 0.681 5.030 4.350 -0.002 0.000 0.305 339 T C -0.037 174.572 174.700 -0.152 0.000 1.001 339 T CA -0.107 61.875 62.100 -0.197 0.000 0.950 339 T CB 0.097 68.891 68.868 -0.122 0.000 0.955 339 T HN 1.198 nan 8.240 nan 0.000 0.471 340 G N 3.491 112.111 108.800 -0.300 0.000 2.377 340 G HA2 0.565 4.523 3.960 -0.002 0.000 0.299 340 G HA3 0.565 4.523 3.960 -0.002 0.000 0.299 340 G C -0.184 174.669 174.900 -0.079 0.000 1.150 340 G CA -0.989 44.031 45.100 -0.133 0.000 0.847 340 G HN 0.869 nan 8.290 nan 0.000 0.501 341 L N 3.234 124.398 121.223 -0.099 0.000 2.417 341 L HA 0.245 4.584 4.340 -0.002 0.000 0.258 341 L C -0.314 176.568 176.870 0.021 0.000 1.088 341 L CA -0.624 54.120 54.840 -0.160 0.000 0.975 341 L CB 0.239 41.856 42.059 -0.735 0.000 1.341 341 L HN 0.422 nan 8.230 nan 0.000 0.431 342 D N 4.117 124.626 120.400 0.180 0.000 2.313 342 D HA 0.561 5.199 4.640 -0.002 0.000 0.247 342 D C -0.113 176.415 176.300 0.379 0.000 1.094 342 D CA -0.028 54.112 54.000 0.235 0.000 0.925 342 D CB 2.163 43.066 40.800 0.171 0.000 1.188 342 D HN 0.264 nan 8.370 nan 0.000 0.430 343 M N -0.119 119.678 119.600 0.328 0.000 2.365 343 M HA 0.463 4.941 4.480 -0.002 0.000 0.288 343 M C -1.635 174.870 176.300 0.341 0.000 1.152 343 M CA -0.745 54.767 55.300 0.353 0.000 0.948 343 M CB 2.273 35.023 32.600 0.250 0.000 1.729 343 M HN 0.033 nan 8.290 nan 0.000 0.487 344 E N 3.228 123.663 120.200 0.393 0.000 2.302 344 E HA 0.653 5.002 4.350 -0.002 0.000 0.263 344 E C -1.327 175.501 176.600 0.380 0.000 0.897 344 E CA -0.275 56.347 56.400 0.370 0.000 0.809 344 E CB 1.400 31.284 29.700 0.307 0.000 1.270 344 E HN 0.876 nan 8.360 nan 0.000 0.410 345 M N 1.638 121.479 119.600 0.402 0.000 2.066 345 M HA 0.773 5.251 4.480 -0.002 0.000 0.203 345 M C -0.304 176.185 176.300 0.315 0.000 1.145 345 M CA -0.769 54.708 55.300 0.295 0.000 1.084 345 M CB 0.849 33.657 32.600 0.348 0.000 1.177 345 M HN 0.627 nan 8.290 nan 0.000 0.588 346 A N 0.804 123.794 122.820 0.285 0.000 2.532 346 A HA 0.615 4.933 4.320 -0.002 0.000 0.296 346 A C -1.379 176.353 177.584 0.247 0.000 1.058 346 A CA -0.726 51.464 52.037 0.256 0.000 0.729 346 A CB 0.811 19.853 19.000 0.070 0.000 1.285 346 A HN 0.655 nan 8.150 nan 0.000 0.396 347 F N 0.204 120.252 119.950 0.163 0.000 2.594 347 F HA 0.882 5.408 4.527 -0.002 0.000 0.335 347 F C 0.765 176.634 175.800 0.114 0.000 1.058 347 F CA -1.029 57.055 58.000 0.140 0.000 0.981 347 F CB 0.676 39.791 39.000 0.191 0.000 1.289 347 F HN 0.425 nan 8.300 nan 0.000 0.490 348 E N 0.887 121.217 120.200 0.217 0.000 2.011 348 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 348 E C 1.587 178.279 176.600 0.153 0.000 0.979 348 E CA 1.884 58.343 56.400 0.099 0.000 0.822 348 E CB -0.379 29.387 29.700 0.109 0.000 0.782 348 E HN 0.905 nan 8.360 nan 0.000 0.459 349 E N -0.501 119.900 120.200 0.336 0.000 2.175 349 E HA 0.066 4.415 4.350 -0.002 0.000 0.195 349 E C 0.661 177.612 176.600 0.585 0.000 0.934 349 E CA 0.177 56.791 56.400 0.357 0.000 0.870 349 E CB 0.228 30.066 29.700 0.230 0.000 0.838 349 E HN 0.209 nan 8.360 nan 0.000 0.474 350 H N -0.274 119.077 119.070 0.468 0.000 2.589 350 H HA 0.101 4.656 4.556 -0.002 0.000 0.351 350 H C -0.056 175.105 175.328 -0.278 0.000 1.074 350 H CA -1.049 55.141 56.048 0.237 0.000 1.203 350 H CB 1.085 30.919 29.762 0.119 0.000 1.558 350 H HN 0.156 nan 8.280 nan 0.000 0.522 351 Y N 2.689 122.558 120.300 -0.718 0.000 2.651 351 Y HA -0.179 4.369 4.550 -0.002 0.000 0.293 351 Y C 0.985 176.711 175.900 -0.290 0.000 1.151 351 Y CA 1.044 58.482 58.100 -1.104 0.000 1.362 351 Y CB -0.902 37.248 38.460 -0.518 0.000 0.973 351 Y HN 0.654 nan 8.280 nan 0.000 0.561 352 H N 0.770 119.256 119.070 -0.973 0.000 2.491 352 H HA -0.016 4.539 4.556 -0.002 0.000 0.290 352 H C 1.644 176.686 175.328 -0.476 0.000 1.050 352 H CA 1.275 56.750 56.048 -0.955 0.000 1.309 352 H CB -0.033 29.128 29.762 -1.003 0.000 1.392 352 H HN 0.628 nan 8.280 nan 0.000 0.554 353 E N -0.507 119.587 120.200 -0.177 0.000 2.110 353 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 353 E C 2.095 178.680 176.600 -0.024 0.000 0.988 353 E CA 1.184 57.568 56.400 -0.028 0.000 0.804 353 E CB 0.112 29.883 29.700 0.118 0.000 0.745 353 E HN 0.192 nan 8.360 nan 0.000 0.458 354 V N 0.910 120.784 119.914 -0.067 0.000 2.591 354 V HA -0.172 3.947 4.120 -0.002 0.000 0.249 354 V C 2.079 178.100 176.094 -0.122 0.000 1.053 354 V CA 0.845 63.155 62.300 0.016 0.000 1.068 354 V CB -0.195 31.701 31.823 0.121 0.000 0.689 354 V HN 0.189 nan 8.190 nan 0.000 0.462 355 L N 0.514 121.530 121.223 -0.345 0.000 1.994 355 L HA -0.151 4.187 4.340 -0.002 0.000 0.208 355 L C 2.183 178.902 176.870 -0.253 0.000 1.071 355 L CA 2.048 56.600 54.840 -0.480 0.000 0.745 355 L CB -0.887 40.697 42.059 -0.792 0.000 0.892 355 L HN 0.310 nan 8.230 nan 0.000 0.431 356 D N -1.443 118.825 120.400 -0.220 0.000 2.228 356 D HA -0.176 4.463 4.640 -0.002 0.000 0.203 356 D C 2.002 178.306 176.300 0.006 0.000 0.988 356 D CA 1.586 55.531 54.000 -0.092 0.000 0.864 356 D CB -0.173 40.584 40.800 -0.072 0.000 0.928 356 D HN 0.376 nan 8.370 nan 0.000 0.469 357 T N 0.900 115.472 114.554 0.031 0.000 2.698 357 T HA -0.079 4.270 4.350 -0.002 0.000 0.260 357 T C 1.785 176.543 174.700 0.097 0.000 1.044 357 T CA 0.164 62.343 62.100 0.131 0.000 1.149 357 T CB -0.287 68.695 68.868 0.191 0.000 0.864 357 T HN 0.004 nan 8.240 nan 0.000 0.419 358 L N 1.323 122.569 121.223 0.037 0.000 2.189 358 L HA -0.035 4.303 4.340 -0.002 0.000 0.214 358 L C 2.499 179.388 176.870 0.033 0.000 1.097 358 L CA 1.453 56.283 54.840 -0.017 0.000 0.764 358 L CB -1.050 40.944 42.059 -0.108 0.000 0.900 358 L HN 0.185 nan 8.230 nan 0.000 0.436 359 S N -1.094 114.671 115.700 0.107 0.000 2.336 359 S HA -0.189 4.280 4.470 -0.002 0.000 0.216 359 S C 1.997 176.680 174.600 0.140 0.000 1.032 359 S CA 1.119 59.477 58.200 0.263 0.000 0.973 359 S CB -0.281 63.036 63.200 0.196 0.000 0.888 359 S HN 0.557 nan 8.310 nan 0.000 0.455 360 E N 0.673 120.893 120.200 0.033 0.000 2.114 360 E HA -0.221 4.128 4.350 -0.002 0.000 0.199 360 E C 2.137 178.469 176.600 -0.446 0.000 1.008 360 E CA 1.417 57.774 56.400 -0.072 0.000 0.810 360 E CB -0.374 29.354 29.700 0.047 0.000 0.739 360 E HN 0.573 nan 8.360 nan 0.000 0.456 361 L N -0.212 120.605 121.223 -0.676 0.000 2.043 361 L HA -0.238 4.100 4.340 -0.002 0.000 0.212 361 L C 2.176 178.668 176.870 -0.631 0.000 1.075 361 L CA 1.580 55.787 54.840 -1.055 0.000 0.752 361 L CB -0.233 41.538 42.059 -0.480 0.000 0.891 361 L HN 0.186 nan 8.230 nan 0.000 0.432 362 F N -1.202 118.491 119.950 -0.428 0.000 2.234 362 F HA -0.122 4.403 4.527 -0.002 0.000 0.296 362 F C 2.270 177.754 175.800 -0.526 0.000 1.089 362 F CA 1.190 58.830 58.000 -0.599 0.000 1.343 362 F CB -0.315 38.312 39.000 -0.621 0.000 1.040 362 F HN -0.176 nan 8.300 nan 0.000 0.498 363 V N -0.274 119.619 119.914 -0.034 0.000 2.490 363 V HA -0.309 3.809 4.120 -0.002 0.000 0.250 363 V C 2.078 178.188 176.094 0.027 0.000 1.061 363 V CA 1.645 63.990 62.300 0.075 0.000 1.064 363 V CB -0.883 31.018 31.823 0.131 0.000 0.670 363 V HN 0.330 nan 8.190 nan 0.000 0.461 364 F N 0.869 120.678 119.950 -0.235 0.000 2.060 364 F HA -0.120 4.405 4.527 -0.002 0.000 0.295 364 F C 2.173 177.843 175.800 -0.217 0.000 1.120 364 F CA 1.584 59.459 58.000 -0.210 0.000 1.205 364 F CB -0.319 38.489 39.000 -0.321 0.000 0.986 364 F HN 0.036 nan 8.300 nan 0.000 0.470 365 I N -0.525 119.761 120.570 -0.473 0.000 2.194 365 I HA -0.337 3.832 4.170 -0.002 0.000 0.246 365 I C 2.156 178.022 176.117 -0.420 0.000 1.093 365 I CA 1.335 62.273 61.300 -0.602 0.000 1.355 365 I CB -0.787 36.757 38.000 -0.761 0.000 1.046 365 I HN 0.089 nan 8.210 nan 0.000 0.413 366 F N 0.562 120.373 119.950 -0.231 0.000 2.604 366 F HA -0.097 4.428 4.527 -0.002 0.000 0.298 366 F C 2.740 178.498 175.800 -0.069 0.000 1.131 366 F CA 1.044 58.977 58.000 -0.112 0.000 1.457 366 F CB -0.838 38.126 39.000 -0.059 0.000 1.095 366 F HN 0.077 nan 8.300 nan 0.000 0.574 367 S N -1.081 114.634 115.700 0.024 0.000 2.483 367 S HA 0.010 4.479 4.470 -0.002 0.000 0.221 367 S C 1.819 176.368 174.600 -0.086 0.000 1.030 367 S CA 0.305 58.507 58.200 0.004 0.000 0.925 367 S CB 0.071 63.279 63.200 0.012 0.000 0.795 367 S HN 0.172 nan 8.310 nan 0.000 0.511 368 E N 1.440 121.486 120.200 -0.256 0.000 2.102 368 E HA 0.155 4.503 4.350 -0.002 0.000 0.190 368 E C 2.077 178.617 176.600 -0.099 0.000 0.971 368 E CA 0.404 56.656 56.400 -0.247 0.000 0.821 368 E CB -0.538 28.853 29.700 -0.515 0.000 0.777 368 E HN 0.454 nan 8.360 nan 0.000 0.460 369 L N 1.118 122.250 121.223 -0.151 0.000 2.089 369 L HA -0.209 4.129 4.340 -0.002 0.000 0.213 369 L C -0.570 176.321 176.870 0.035 0.000 1.079 369 L CA 1.723 56.486 54.840 -0.127 0.000 0.758 369 L CB -1.428 40.379 42.059 -0.420 0.000 0.891 369 L HN 0.131 nan 8.230 nan 0.000 0.433 370 P HA -0.148 nan 4.420 nan 0.000 0.217 370 P C 1.226 178.581 177.300 0.090 0.000 1.150 370 P CA 1.277 64.441 63.100 0.105 0.000 0.832 370 P CB 0.072 31.839 31.700 0.111 0.000 0.787 371 K N -0.242 120.195 120.400 0.062 0.000 1.995 371 K HA 0.016 4.335 4.320 -0.002 0.000 0.207 371 K C 2.206 178.826 176.600 0.034 0.000 1.041 371 K CA 1.062 57.374 56.287 0.043 0.000 0.942 371 K CB -0.552 31.960 32.500 0.020 0.000 0.731 371 K HN 0.045 nan 8.250 nan 0.000 0.439 372 R N 0.433 120.961 120.500 0.047 0.000 2.096 372 R HA -0.111 4.228 4.340 -0.002 0.000 0.240 372 R C 1.524 177.693 176.300 -0.219 0.000 1.139 372 R CA 1.535 57.596 56.100 -0.064 0.000 0.952 372 R CB -0.304 30.037 30.300 0.068 0.000 0.854 372 R HN 0.166 nan 8.270 nan 0.000 0.436 373 F N -0.130 119.801 119.950 -0.031 0.000 2.708 373 F HA 0.406 4.931 4.527 -0.002 0.000 0.300 373 F C 1.601 177.411 175.800 0.018 0.000 1.118 373 F CA -0.533 57.461 58.000 -0.010 0.000 1.307 373 F CB -0.057 38.913 39.000 -0.050 0.000 0.986 373 F HN -0.012 nan 8.300 nan 0.000 0.522 374 A N 0.087 123.004 122.820 0.161 0.000 1.903 374 A HA -0.343 3.976 4.320 -0.002 0.000 0.219 374 A C 2.178 179.845 177.584 0.138 0.000 1.191 374 A CA 2.622 54.740 52.037 0.134 0.000 0.638 374 A CB -1.049 18.014 19.000 0.105 0.000 0.823 374 A HN 0.519 nan 8.150 nan 0.000 0.451 375 H N 0.675 119.776 119.070 0.052 0.000 2.253 375 H HA -0.141 4.414 4.556 -0.002 0.000 0.296 375 H C 2.134 177.502 175.328 0.066 0.000 1.074 375 H CA 2.166 58.240 56.048 0.044 0.000 1.263 375 H CB -0.137 29.634 29.762 0.016 0.000 1.363 375 H HN 0.585 nan 8.280 nan 0.000 0.489 376 E N 0.484 120.687 120.200 0.005 0.000 2.160 376 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 376 E C 2.563 179.155 176.600 -0.015 0.000 0.991 376 E CA 1.256 57.641 56.400 -0.026 0.000 0.810 376 E CB -0.498 29.290 29.700 0.146 0.000 0.742 376 E HN 0.603 nan 8.360 nan 0.000 0.466 377 I N 1.565 122.163 120.570 0.046 0.000 2.113 377 I HA -0.238 3.931 4.170 -0.002 0.000 0.238 377 I C 2.397 178.529 176.117 0.026 0.000 1.070 377 I CA 1.341 62.680 61.300 0.065 0.000 1.332 377 I CB -0.257 37.814 38.000 0.118 0.000 1.044 377 I HN -0.037 nan 8.210 nan 0.000 0.402 378 E N 0.486 120.680 120.200 -0.009 0.000 2.267 378 E HA -0.203 4.145 4.350 -0.002 0.000 0.197 378 E C 2.103 178.658 176.600 -0.075 0.000 0.998 378 E CA 1.097 57.481 56.400 -0.028 0.000 0.830 378 E CB -0.231 29.457 29.700 -0.021 0.000 0.751 378 E HN 0.391 nan 8.360 nan 0.000 0.491 379 L N -0.363 120.776 121.223 -0.139 0.000 2.109 379 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 379 L C 2.325 179.159 176.870 -0.060 0.000 1.086 379 L CA 0.733 55.497 54.840 -0.127 0.000 0.760 379 L CB -0.290 41.670 42.059 -0.165 0.000 0.910 379 L HN -0.047 nan 8.230 nan 0.000 0.437 380 V N -1.228 118.679 119.914 -0.012 0.000 2.719 380 V HA -0.164 3.954 4.120 -0.002 0.000 0.252 380 V C 2.589 178.721 176.094 0.064 0.000 1.065 380 V CA 1.069 63.404 62.300 0.058 0.000 1.086 380 V CB -0.636 31.262 31.823 0.126 0.000 0.700 380 V HN 0.332 nan 8.190 nan 0.000 0.467 381 R N 1.167 121.695 120.500 0.046 0.000 2.105 381 R HA -0.106 4.232 4.340 -0.002 0.000 0.239 381 R C 1.809 178.109 176.300 -0.001 0.000 1.135 381 R CA 1.132 57.260 56.100 0.047 0.000 0.967 381 R CB -0.155 30.169 30.300 0.040 0.000 0.861 381 R HN 0.278 nan 8.270 nan 0.000 0.442 382 K N 0.116 120.493 120.400 -0.038 0.000 2.569 382 K HA -0.060 4.259 4.320 -0.002 0.000 0.193 382 K C 0.835 177.356 176.600 -0.132 0.000 1.026 382 K CA 0.637 56.885 56.287 -0.065 0.000 1.093 382 K CB 0.254 32.719 32.500 -0.057 0.000 0.849 382 K HN 0.457 nan 8.250 nan 0.000 0.509 383 Q N -1.232 118.440 119.800 -0.214 0.000 2.024 383 Q HA 0.073 4.411 4.340 -0.002 0.000 0.227 383 Q C -0.798 174.821 176.000 -0.635 0.000 0.720 383 Q CA 0.030 55.553 55.803 -0.466 0.000 0.884 383 Q CB 0.935 29.272 28.738 -0.667 0.000 1.212 383 Q HN 0.167 nan 8.270 nan 0.000 0.450 384 Y N 1.104 121.403 120.300 -0.002 0.000 2.535 384 Y HA 0.449 4.997 4.550 -0.002 0.000 0.351 384 Y C -2.528 173.381 175.900 0.014 0.000 1.050 384 Y CA -2.930 55.174 58.100 0.007 0.000 1.168 384 Y CB 0.981 39.445 38.460 0.006 0.000 1.116 384 Y HN 0.056 nan 8.280 nan 0.000 0.654 385 P HA 0.157 nan 4.420 nan 0.000 0.267 385 P C -0.446 176.900 177.300 0.077 0.000 1.209 385 P CA 0.246 63.384 63.100 0.064 0.000 0.763 385 P CB 0.973 32.691 31.700 0.029 0.000 0.816 386 V N -0.011 119.945 119.914 0.069 0.000 3.206 386 V HA 0.498 4.616 4.120 -0.002 0.000 0.305 386 V C -0.417 175.699 176.094 0.037 0.000 1.257 386 V CA -1.128 61.206 62.300 0.057 0.000 1.057 386 V CB 1.995 33.864 31.823 0.077 0.000 1.075 386 V HN 0.293 nan 8.190 nan 0.000 0.443 387 E N 0.647 120.855 120.200 0.014 0.000 2.374 387 E HA 0.284 4.633 4.350 -0.002 0.000 0.260 387 E C -0.241 176.359 176.600 -0.000 0.000 1.101 387 E CA -0.427 55.971 56.400 -0.002 0.000 0.907 387 E CB 0.939 30.622 29.700 -0.030 0.000 1.014 387 E HN 0.745 nan 8.360 nan 0.000 0.427 388 E N 0.752 120.952 120.200 0.002 0.000 2.438 388 E HA -0.059 4.290 4.350 -0.002 0.000 0.261 388 E C -0.529 176.058 176.600 -0.021 0.000 1.103 388 E CA 0.231 56.640 56.400 0.015 0.000 0.959 388 E CB 0.390 30.105 29.700 0.025 0.000 0.958 388 E HN 0.266 nan 8.360 nan 0.000 0.447 389 F N 2.721 122.538 119.950 -0.222 0.000 2.462 389 F HA 0.088 4.614 4.527 -0.002 0.000 0.360 389 F C 0.402 176.063 175.800 -0.232 0.000 1.134 389 F CA -0.126 57.674 58.000 -0.333 0.000 1.148 389 F CB 0.173 38.748 39.000 -0.707 0.000 1.147 389 F HN 0.099 nan 8.300 nan 0.000 0.550 390 K N 6.705 126.861 120.400 -0.406 0.000 2.382 390 K HA 0.421 4.739 4.320 -0.002 0.000 0.275 390 K C -0.884 175.597 176.600 -0.199 0.000 1.009 390 K CA -0.096 56.045 56.287 -0.243 0.000 0.970 390 K CB 0.829 33.190 32.500 -0.232 0.000 0.934 390 K HN 0.643 nan 8.250 nan 0.000 0.479 391 L N 3.705 124.914 121.223 -0.023 0.000 2.482 391 L HA 0.311 4.649 4.340 -0.002 0.000 0.263 391 L C -2.394 174.518 176.870 0.071 0.000 0.957 391 L CA -2.349 52.534 54.840 0.072 0.000 0.836 391 L CB 2.305 44.456 42.059 0.154 0.000 1.324 391 L HN 0.422 nan 8.230 nan 0.000 0.406 392 P HA -0.065 nan 4.420 nan 0.000 0.259 392 P C -0.028 177.316 177.300 0.073 0.000 1.163 392 P CA -0.026 63.121 63.100 0.077 0.000 0.760 392 P CB 0.493 32.246 31.700 0.089 0.000 0.762 393 K N 2.565 122.999 120.400 0.056 0.000 2.173 393 K HA -0.223 4.096 4.320 -0.002 0.000 0.207 393 K C 0.579 177.213 176.600 0.056 0.000 1.046 393 K CA 2.128 58.445 56.287 0.050 0.000 0.929 393 K CB -0.910 31.612 32.500 0.038 0.000 0.720 393 K HN 0.399 nan 8.250 nan 0.000 0.453 394 D N -0.802 119.633 120.400 0.058 0.000 2.434 394 D HA 0.219 4.857 4.640 -0.002 0.000 0.232 394 D C 1.094 177.435 176.300 0.068 0.000 1.166 394 D CA 0.125 54.160 54.000 0.057 0.000 0.830 394 D CB 0.030 40.860 40.800 0.050 0.000 0.960 394 D HN 0.345 nan 8.370 nan 0.000 0.497 395 G N 1.187 110.037 108.800 0.082 0.000 2.300 395 G HA2 -0.435 3.524 3.960 -0.002 0.000 0.267 395 G HA3 -0.435 3.524 3.960 -0.002 0.000 0.267 395 G C 0.364 175.330 174.900 0.111 0.000 0.980 395 G CA 0.967 46.127 45.100 0.102 0.000 0.635 395 G HN 0.703 nan 8.290 nan 0.000 0.552 396 K N 0.799 121.252 120.400 0.088 0.000 2.312 396 K HA 0.631 4.949 4.320 -0.002 0.000 0.287 396 K C 0.712 177.364 176.600 0.088 0.000 1.062 396 K CA -0.914 55.420 56.287 0.079 0.000 0.934 396 K CB 0.853 33.381 32.500 0.046 0.000 1.027 396 K HN 0.029 nan 8.250 nan 0.000 0.478 397 M N 2.868 122.542 119.600 0.123 0.000 2.245 397 M HA 0.017 4.496 4.480 -0.002 0.000 0.330 397 M C 0.149 176.443 176.300 -0.010 0.000 1.098 397 M CA -0.521 54.869 55.300 0.150 0.000 1.172 397 M CB 0.690 33.447 32.600 0.261 0.000 1.467 397 M HN 0.679 nan 8.290 nan 0.000 0.454 398 V N 1.369 121.231 119.914 -0.087 0.000 2.407 398 V HA 0.683 4.801 4.120 -0.002 0.000 0.278 398 V C -0.292 175.655 176.094 -0.245 0.000 1.037 398 V CA -0.799 61.344 62.300 -0.260 0.000 0.900 398 V CB 1.258 32.789 31.823 -0.488 0.000 0.983 398 V HN 0.932 nan 8.190 nan 0.000 0.459 399 R N 4.795 125.154 120.500 -0.235 0.000 2.670 399 R HA 0.874 5.213 4.340 -0.002 0.000 0.289 399 R C -1.798 174.427 176.300 -0.125 0.000 0.965 399 R CA -0.794 55.194 56.100 -0.188 0.000 0.899 399 R CB 1.861 32.056 30.300 -0.175 0.000 1.173 399 R HN 0.929 nan 8.270 nan 0.000 0.456 400 L N 0.325 121.524 121.223 -0.041 0.000 2.526 400 L HA 0.442 4.780 4.340 -0.002 0.000 0.263 400 L C -0.067 176.843 176.870 0.067 0.000 0.943 400 L CA -0.942 53.907 54.840 0.014 0.000 0.859 400 L CB 1.304 43.383 42.059 0.033 0.000 1.313 400 L HN 0.713 nan 8.230 nan 0.000 0.406 401 T N -1.990 112.602 114.554 0.063 0.000 2.908 401 T HA 0.016 4.364 4.350 -0.002 0.000 0.325 401 T C 0.841 175.593 174.700 0.086 0.000 1.092 401 T CA 0.497 62.639 62.100 0.072 0.000 1.125 401 T CB 0.259 69.142 68.868 0.026 0.000 1.016 401 T HN 0.672 nan 8.240 nan 0.000 0.550 402 Y N 2.004 122.242 120.300 -0.103 0.000 2.421 402 Y HA -0.077 4.472 4.550 -0.002 0.000 0.292 402 Y C 2.302 178.118 175.900 -0.139 0.000 1.136 402 Y CA 1.731 59.734 58.100 -0.161 0.000 1.255 402 Y CB -0.256 38.052 38.460 -0.253 0.000 0.991 402 Y HN 0.854 nan 8.280 nan 0.000 0.552 403 K N 0.508 120.908 120.400 0.001 0.000 1.984 403 K HA -0.181 4.138 4.320 -0.002 0.000 0.209 403 K C 1.613 178.177 176.600 -0.059 0.000 1.046 403 K CA 2.277 58.554 56.287 -0.016 0.000 0.934 403 K CB -0.803 31.706 32.500 0.015 0.000 0.717 403 K HN 0.373 nan 8.250 nan 0.000 0.438 404 E N 0.289 120.469 120.200 -0.033 0.000 2.171 404 E HA -0.152 4.197 4.350 -0.002 0.000 0.197 404 E C 2.088 178.637 176.600 -0.085 0.000 0.997 404 E CA 1.187 57.567 56.400 -0.034 0.000 0.810 404 E CB -0.469 29.237 29.700 0.011 0.000 0.738 404 E HN 0.629 nan 8.360 nan 0.000 0.467 405 G N 1.674 110.397 108.800 -0.128 0.000 2.459 405 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.217 405 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.217 405 G C 1.511 176.253 174.900 -0.263 0.000 1.183 405 G CA 0.727 45.701 45.100 -0.211 0.000 0.776 405 G HN 0.077 nan 8.290 nan 0.000 0.552 406 I N 1.337 121.713 120.570 -0.324 0.000 2.226 406 I HA -0.129 4.040 4.170 -0.002 0.000 0.245 406 I C 2.503 178.529 176.117 -0.152 0.000 1.100 406 I CA 1.491 62.635 61.300 -0.260 0.000 1.374 406 I CB -1.271 36.579 38.000 -0.250 0.000 1.057 406 I HN 0.407 nan 8.210 nan 0.000 0.413 407 E N 1.056 121.185 120.200 -0.118 0.000 2.070 407 E HA -0.250 4.098 4.350 -0.002 0.000 0.197 407 E C 2.373 178.919 176.600 -0.090 0.000 1.004 407 E CA 1.686 58.037 56.400 -0.081 0.000 0.805 407 E CB -0.057 29.610 29.700 -0.056 0.000 0.744 407 E HN 0.389 nan 8.360 nan 0.000 0.451 408 M N 0.169 119.700 119.600 -0.115 0.000 2.067 408 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 408 M C 2.461 178.685 176.300 -0.127 0.000 1.069 408 M CA 1.278 56.496 55.300 -0.137 0.000 1.117 408 M CB -0.309 32.182 32.600 -0.182 0.000 1.334 408 M HN 0.240 nan 8.290 nan 0.000 0.407 409 L N -0.523 120.625 121.223 -0.126 0.000 2.042 409 L HA -0.256 4.082 4.340 -0.002 0.000 0.210 409 L C 2.660 179.530 176.870 -0.001 0.000 1.076 409 L CA 1.610 56.424 54.840 -0.044 0.000 0.749 409 L CB -0.612 41.417 42.059 -0.051 0.000 0.893 409 L HN 0.305 nan 8.230 nan 0.000 0.432 410 R N -0.179 120.296 120.500 -0.043 0.000 2.066 410 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 410 R C 2.043 178.326 176.300 -0.027 0.000 1.131 410 R CA 1.241 57.320 56.100 -0.035 0.000 0.955 410 R CB -0.368 29.901 30.300 -0.050 0.000 0.851 410 R HN 0.318 nan 8.270 nan 0.000 0.432 411 A N -0.373 122.423 122.820 -0.040 0.000 2.263 411 A HA 0.146 4.464 4.320 -0.002 0.000 0.205 411 A C 0.978 178.548 177.584 -0.024 0.000 1.226 411 A CA 1.162 53.176 52.037 -0.038 0.000 0.810 411 A CB -0.261 18.706 19.000 -0.054 0.000 0.784 411 A HN 0.351 nan 8.150 nan 0.000 0.486 412 A N -1.941 120.883 122.820 0.008 0.000 2.585 412 A HA 0.499 4.818 4.320 -0.002 0.000 0.281 412 A C 1.301 178.924 177.584 0.064 0.000 0.945 412 A CA 0.640 52.715 52.037 0.063 0.000 1.031 412 A CB -0.775 18.312 19.000 0.146 0.000 1.221 412 A HN 1.737 nan 8.150 nan 0.000 0.496 413 G N 0.394 109.201 108.800 0.011 0.000 2.187 413 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.261 413 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.261 413 G C 0.069 174.954 174.900 -0.026 0.000 1.000 413 G CA 0.730 45.820 45.100 -0.016 0.000 0.718 413 G HN 0.439 nan 8.290 nan 0.000 0.519 414 K N 0.498 120.899 120.400 0.001 0.000 2.205 414 K HA 0.370 4.688 4.320 -0.002 0.000 0.279 414 K C 0.239 176.822 176.600 -0.028 0.000 1.027 414 K CA -0.614 55.665 56.287 -0.013 0.000 0.932 414 K CB 1.545 34.076 32.500 0.052 0.000 1.032 414 K HN 0.453 nan 8.250 nan 0.000 0.466 415 E N 3.980 124.156 120.200 -0.039 0.000 2.069 415 E HA 0.096 4.444 4.350 -0.002 0.000 0.254 415 E C -0.273 176.306 176.600 -0.036 0.000 1.088 415 E CA -0.376 56.001 56.400 -0.038 0.000 1.017 415 E CB 0.005 29.682 29.700 -0.038 0.000 1.226 415 E HN 0.400 nan 8.360 nan 0.000 0.458 416 I N -0.456 120.088 120.570 -0.043 0.000 2.646 416 I HA 0.693 4.861 4.170 -0.002 0.000 0.299 416 I C 0.028 176.110 176.117 -0.058 0.000 1.036 416 I CA -1.207 60.065 61.300 -0.046 0.000 1.074 416 I CB 1.307 39.269 38.000 -0.063 0.000 1.258 416 I HN 0.289 nan 8.210 nan 0.000 0.430 417 G N 3.186 111.957 108.800 -0.048 0.000 2.415 417 G HA2 0.309 4.268 3.960 -0.002 0.000 0.317 417 G HA3 0.309 4.268 3.960 -0.002 0.000 0.317 417 G C 0.277 175.108 174.900 -0.114 0.000 1.152 417 G CA -0.246 44.808 45.100 -0.077 0.000 0.956 417 G HN 0.786 nan 8.290 nan 0.000 0.458 418 D N 1.538 121.820 120.400 -0.197 0.000 6.345 418 D HA -0.269 4.370 4.640 -0.002 0.000 0.282 418 D C 0.620 176.821 176.300 -0.165 0.000 1.982 418 D CA 2.277 56.077 54.000 -0.333 0.000 0.676 418 D CB -0.181 40.183 40.800 -0.726 0.000 0.315 418 D HN 0.439 nan 8.370 nan 0.000 1.150 419 F N 0.736 120.801 119.950 0.192 0.000 2.597 419 F HA 0.404 4.930 4.527 -0.002 0.000 0.336 419 F C 0.342 176.255 175.800 0.187 0.000 1.432 419 F CA -0.693 57.448 58.000 0.235 0.000 1.120 419 F CB 0.373 39.434 39.000 0.102 0.000 1.253 419 F HN -0.233 nan 8.300 nan 0.000 0.546 420 E N 0.660 121.054 120.200 0.323 0.000 2.199 420 E HA 0.201 4.550 4.350 -0.002 0.000 0.269 420 E C -0.968 175.786 176.600 0.256 0.000 0.899 420 E CA -0.814 55.717 56.400 0.220 0.000 0.772 420 E CB 1.346 31.113 29.700 0.112 0.000 1.155 420 E HN 0.038 nan 8.360 nan 0.000 0.408 421 D N 3.438 123.970 120.400 0.219 0.000 2.531 421 D HA 0.001 4.640 4.640 -0.002 0.000 0.239 421 D C -0.264 176.145 176.300 0.182 0.000 1.144 421 D CA 0.356 54.496 54.000 0.233 0.000 0.869 421 D CB 0.439 41.350 40.800 0.186 0.000 1.160 421 D HN 0.405 nan 8.370 nan 0.000 0.484 422 L N 3.154 124.495 121.223 0.196 0.000 2.462 422 L HA 0.034 4.373 4.340 -0.002 0.000 0.272 422 L C 1.235 178.176 176.870 0.119 0.000 1.166 422 L CA -0.237 54.665 54.840 0.104 0.000 0.880 422 L CB 0.348 42.453 42.059 0.078 0.000 1.142 422 L HN 0.424 nan 8.230 nan 0.000 0.473 423 S N 1.171 116.918 115.700 0.078 0.000 2.655 423 S HA 0.200 4.669 4.470 -0.002 0.000 0.265 423 S C 1.190 175.839 174.600 0.082 0.000 1.240 423 S CA -0.429 57.819 58.200 0.079 0.000 0.986 423 S CB 1.205 64.435 63.200 0.049 0.000 0.985 423 S HN 0.633 nan 8.310 nan 0.000 0.562 424 T N 0.879 115.485 114.554 0.087 0.000 2.607 424 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 424 T C 1.656 176.394 174.700 0.063 0.000 1.049 424 T CA 1.917 64.076 62.100 0.098 0.000 1.162 424 T CB -0.735 68.195 68.868 0.104 0.000 0.863 424 T HN 0.801 nan 8.240 nan 0.000 0.424 425 E N 0.695 120.919 120.200 0.039 0.000 2.085 425 E HA -0.213 4.135 4.350 -0.002 0.000 0.194 425 E C 2.263 178.886 176.600 0.039 0.000 0.994 425 E CA 1.031 57.440 56.400 0.016 0.000 0.801 425 E CB -0.042 29.648 29.700 -0.016 0.000 0.743 425 E HN 0.303 nan 8.360 nan 0.000 0.453 426 N N 0.663 119.385 118.700 0.037 0.000 2.080 426 N HA -0.193 4.546 4.740 -0.002 0.000 0.189 426 N C 1.715 177.235 175.510 0.017 0.000 1.036 426 N CA 1.126 54.208 53.050 0.053 0.000 0.846 426 N CB -0.401 38.096 38.487 0.016 0.000 1.015 426 N HN 0.303 nan 8.380 nan 0.000 0.423 427 E N 1.313 121.508 120.200 -0.009 0.000 2.055 427 E HA -0.266 4.083 4.350 -0.002 0.000 0.209 427 E C 1.641 178.162 176.600 -0.132 0.000 1.036 427 E CA 1.805 58.155 56.400 -0.083 0.000 0.849 427 E CB 0.040 29.756 29.700 0.028 0.000 0.767 427 E HN 0.316 nan 8.360 nan 0.000 0.461 428 K N -0.322 120.051 120.400 -0.045 0.000 2.020 428 K HA -0.203 4.116 4.320 -0.002 0.000 0.212 428 K C 2.196 178.768 176.600 -0.047 0.000 1.050 428 K CA 1.655 57.910 56.287 -0.052 0.000 0.929 428 K CB -0.548 31.944 32.500 -0.012 0.000 0.714 428 K HN 0.176 nan 8.250 nan 0.000 0.443 429 F N 2.215 122.080 119.950 -0.141 0.000 2.120 429 F HA -0.198 4.328 4.527 -0.002 0.000 0.300 429 F C 1.981 177.665 175.800 -0.193 0.000 1.095 429 F CA 1.119 59.030 58.000 -0.149 0.000 1.249 429 F CB -0.408 38.518 39.000 -0.123 0.000 0.995 429 F HN -0.033 nan 8.300 nan 0.000 0.480 430 L N -0.385 120.633 121.223 -0.342 0.000 2.017 430 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 430 L C 2.596 179.128 176.870 -0.562 0.000 1.073 430 L CA 1.720 56.268 54.840 -0.487 0.000 0.745 430 L CB -1.368 40.473 42.059 -0.362 0.000 0.894 430 L HN 0.327 nan 8.230 nan 0.000 0.432 431 G N -0.090 108.427 108.800 -0.473 0.000 2.513 431 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.219 431 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.219 431 G C 1.610 176.258 174.900 -0.420 0.000 1.160 431 G CA 1.243 46.060 45.100 -0.471 0.000 0.767 431 G HN 0.412 nan 8.290 nan 0.000 0.571 432 K N -0.249 119.941 120.400 -0.349 0.000 2.044 432 K HA -0.071 4.248 4.320 -0.002 0.000 0.210 432 K C 2.516 178.892 176.600 -0.374 0.000 1.049 432 K CA 1.270 57.378 56.287 -0.299 0.000 0.927 432 K CB -0.281 32.101 32.500 -0.198 0.000 0.713 432 K HN 0.275 nan 8.250 nan 0.000 0.443 433 L N 0.641 121.543 121.223 -0.536 0.000 2.083 433 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 433 L C 2.238 178.871 176.870 -0.395 0.000 1.083 433 L CA 1.022 55.574 54.840 -0.479 0.000 0.752 433 L CB -0.341 41.378 42.059 -0.567 0.000 0.899 433 L HN 0.046 nan 8.230 nan 0.000 0.433 434 V N -0.987 118.666 119.914 -0.436 0.000 2.490 434 V HA -0.264 3.855 4.120 -0.002 0.000 0.250 434 V C 2.621 178.571 176.094 -0.240 0.000 1.061 434 V CA 1.665 63.758 62.300 -0.344 0.000 1.064 434 V CB -0.891 30.558 31.823 -0.624 0.000 0.670 434 V HN 0.383 nan 8.190 nan 0.000 0.461 435 R N 1.358 121.695 120.500 -0.271 0.000 2.096 435 R HA -0.180 4.159 4.340 -0.002 0.000 0.240 435 R C 1.853 178.049 176.300 -0.174 0.000 1.139 435 R CA 2.401 58.377 56.100 -0.207 0.000 0.952 435 R CB -0.676 29.500 30.300 -0.206 0.000 0.854 435 R HN 0.639 nan 8.270 nan 0.000 0.436 436 D N -0.291 119.990 120.400 -0.199 0.000 2.146 436 D HA -0.110 4.529 4.640 -0.002 0.000 0.209 436 D C 1.647 177.821 176.300 -0.210 0.000 0.973 436 D CA 0.952 54.845 54.000 -0.178 0.000 0.860 436 D CB -0.503 40.191 40.800 -0.177 0.000 1.015 436 D HN 0.066 nan 8.370 nan 0.000 0.465 437 K N 0.648 120.868 120.400 -0.301 0.000 2.034 437 K HA -0.194 4.124 4.320 -0.002 0.000 0.214 437 K C 1.523 177.806 176.600 -0.529 0.000 1.051 437 K CA 1.527 57.531 56.287 -0.472 0.000 0.931 437 K CB -0.580 31.525 32.500 -0.659 0.000 0.715 437 K HN 0.210 nan 8.250 nan 0.000 0.446 438 Y N -0.354 119.864 120.300 -0.136 0.000 2.444 438 Y HA 0.237 4.786 4.550 -0.002 0.000 0.249 438 Y C -0.183 175.663 175.900 -0.089 0.000 1.134 438 Y CA -0.108 57.932 58.100 -0.101 0.000 1.261 438 Y CB 0.298 38.698 38.460 -0.100 0.000 1.143 438 Y HN 0.156 nan 8.280 nan 0.000 0.523 439 D N 1.093 121.492 120.400 -0.002 0.000 2.697 439 D HA -0.192 4.447 4.640 -0.002 0.000 0.238 439 D C -0.374 175.906 176.300 -0.035 0.000 1.152 439 D CA 1.507 55.483 54.000 -0.038 0.000 0.666 439 D CB -0.790 39.992 40.800 -0.029 0.000 1.037 439 D HN 0.274 nan 8.370 nan 0.000 0.423 440 T N -0.904 113.616 114.554 -0.057 0.000 3.041 440 T HA 0.258 4.607 4.350 -0.002 0.000 0.321 440 T C 0.059 174.659 174.700 -0.166 0.000 1.184 440 T CA -0.691 61.363 62.100 -0.077 0.000 1.050 440 T CB 1.393 70.282 68.868 0.034 0.000 1.159 440 T HN -0.076 nan 8.240 nan 0.000 0.469 441 D N 2.263 122.441 120.400 -0.370 0.000 2.349 441 D HA 0.142 4.781 4.640 -0.002 0.000 0.224 441 D C -0.383 175.813 176.300 -0.174 0.000 1.029 441 D CA 0.477 54.141 54.000 -0.561 0.000 0.879 441 D CB 0.224 40.167 40.800 -1.429 0.000 0.906 441 D HN 0.381 nan 8.370 nan 0.000 0.528 442 F N 1.916 121.825 119.950 -0.068 0.000 2.562 442 F HA 0.315 4.841 4.527 -0.002 0.000 0.319 442 F C -1.579 174.369 175.800 0.247 0.000 1.154 442 F CA -1.085 57.052 58.000 0.228 0.000 0.931 442 F CB 1.084 40.326 39.000 0.405 0.000 1.198 442 F HN -0.192 nan 8.300 nan 0.000 0.444 443 Y N 5.298 125.162 120.300 -0.726 0.000 2.571 443 Y HA 0.756 5.305 4.550 -0.002 0.000 0.341 443 Y C -1.893 173.545 175.900 -0.770 0.000 1.076 443 Y CA -2.577 55.146 58.100 -0.628 0.000 1.029 443 Y CB 0.858 39.149 38.460 -0.282 0.000 1.308 443 Y HN 0.452 nan 8.280 nan 0.000 0.461 444 I N 4.147 124.198 120.570 -0.867 0.000 2.321 444 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 444 I C -1.019 174.829 176.117 -0.448 0.000 0.998 444 I CA -0.839 59.887 61.300 -0.957 0.000 1.227 444 I CB 1.620 39.102 38.000 -0.862 0.000 1.368 444 I HN 0.547 nan 8.210 nan 0.000 0.466 445 L N 6.679 127.733 121.223 -0.280 0.000 2.287 445 L HA 0.393 4.731 4.340 -0.002 0.000 0.280 445 L C -0.513 176.555 176.870 0.329 0.000 1.055 445 L CA 0.085 55.023 54.840 0.163 0.000 0.863 445 L CB 0.452 42.821 42.059 0.517 0.000 1.245 445 L HN 0.469 nan 8.230 nan 0.000 0.432 446 D N 3.563 124.106 120.400 0.238 0.000 2.181 446 D HA 0.351 4.990 4.640 -0.002 0.000 0.248 446 D C -0.263 176.225 176.300 0.314 0.000 1.020 446 D CA -0.107 54.074 54.000 0.302 0.000 0.891 446 D CB 1.037 41.954 40.800 0.195 0.000 1.187 446 D HN 0.372 nan 8.370 nan 0.000 0.443 447 K N 1.594 122.197 120.400 0.338 0.000 3.203 447 K HA -0.156 4.163 4.320 -0.002 0.000 0.270 447 K C -0.605 176.058 176.600 0.105 0.000 1.132 447 K CA -0.018 56.392 56.287 0.205 0.000 0.794 447 K CB -1.480 31.091 32.500 0.118 0.000 1.270 447 K HN 0.280 nan 8.250 nan 0.000 0.491 448 F N 1.393 121.244 119.950 -0.164 0.000 2.586 448 F HA 0.061 4.587 4.527 -0.002 0.000 0.344 448 F C -1.190 174.493 175.800 -0.194 0.000 1.188 448 F CA -1.282 56.437 58.000 -0.469 0.000 1.359 448 F CB -0.097 38.684 39.000 -0.364 0.000 1.129 448 F HN 0.040 nan 8.300 nan 0.000 0.609 449 P HA -0.036 nan 4.420 nan 0.000 0.276 449 P C 0.795 178.119 177.300 0.039 0.000 1.230 449 P CA -0.169 63.044 63.100 0.190 0.000 0.776 449 P CB 0.921 32.731 31.700 0.184 0.000 0.888 450 L N 1.994 123.195 121.223 -0.036 0.000 2.549 450 L HA -0.122 4.216 4.340 -0.002 0.000 0.230 450 L C 1.399 178.255 176.870 -0.023 0.000 1.162 450 L CA 1.971 56.786 54.840 -0.042 0.000 0.834 450 L CB -0.963 41.051 42.059 -0.075 0.000 0.947 450 L HN 0.374 nan 8.230 nan 0.000 0.452 451 E N -0.067 120.106 120.200 -0.046 0.000 2.472 451 E HA -0.017 4.332 4.350 -0.002 0.000 0.196 451 E C 1.898 178.516 176.600 0.031 0.000 1.033 451 E CA 0.363 56.750 56.400 -0.023 0.000 0.886 451 E CB 0.023 29.682 29.700 -0.069 0.000 0.944 451 E HN 0.696 nan 8.360 nan 0.000 0.492 452 I N -2.408 118.200 120.570 0.063 0.000 3.035 452 I HA 0.286 4.455 4.170 -0.002 0.000 0.271 452 I C 0.955 177.117 176.117 0.075 0.000 1.190 452 I CA -0.421 60.938 61.300 0.097 0.000 1.472 452 I CB 0.017 38.108 38.000 0.153 0.000 1.116 452 I HN -0.198 nan 8.210 nan 0.000 0.443 453 R N 2.440 122.961 120.500 0.034 0.000 2.801 453 R HA 0.358 4.697 4.340 -0.002 0.000 0.273 453 R C -2.345 173.889 176.300 -0.110 0.000 1.080 453 R CA -1.613 54.442 56.100 -0.074 0.000 1.197 453 R CB -0.412 29.820 30.300 -0.113 0.000 1.109 453 R HN 0.086 nan 8.270 nan 0.000 0.535 454 P HA 0.089 nan 4.420 nan 0.000 0.278 454 P C 0.112 176.935 177.300 -0.795 0.000 1.266 454 P CA -0.386 62.367 63.100 -0.580 0.000 0.807 454 P CB 0.229 31.343 31.700 -0.977 0.000 1.094 455 F N 0.080 119.500 119.950 -0.883 0.000 2.380 455 F HA -0.165 4.360 4.527 -0.002 0.000 0.299 455 F C 0.833 176.393 175.800 -0.399 0.000 1.064 455 F CA 0.794 58.267 58.000 -0.878 0.000 1.432 455 F CB -1.655 36.990 39.000 -0.591 0.000 1.089 455 F HN 0.285 nan 8.300 nan 0.000 0.562 456 Y N -0.339 119.712 120.300 -0.415 0.000 2.636 456 Y HA 0.411 4.960 4.550 -0.002 0.000 0.260 456 Y C 0.474 176.277 175.900 -0.162 0.000 1.177 456 Y CA -1.300 56.671 58.100 -0.215 0.000 1.209 456 Y CB -1.335 36.939 38.460 -0.311 0.000 1.166 456 Y HN 0.056 nan 8.280 nan 0.000 0.531 457 T N 1.361 115.851 114.554 -0.107 0.000 2.744 457 T HA 0.391 4.740 4.350 -0.002 0.000 0.291 457 T C -0.085 174.570 174.700 -0.075 0.000 0.957 457 T CA -0.841 61.222 62.100 -0.061 0.000 1.002 457 T CB 0.335 69.120 68.868 -0.140 0.000 0.919 457 T HN 0.347 nan 8.240 nan 0.000 0.468 458 M N 7.622 127.177 119.600 -0.075 0.000 2.338 458 M HA 0.248 4.727 4.480 -0.002 0.000 0.360 458 M C -2.403 173.835 176.300 -0.102 0.000 1.547 458 M CA -1.424 53.817 55.300 -0.097 0.000 1.001 458 M CB 0.117 32.656 32.600 -0.102 0.000 2.008 458 M HN 0.367 nan 8.290 nan 0.000 0.464 459 P HA 0.026 nan 4.420 nan 0.000 0.271 459 P C -1.105 176.156 177.300 -0.065 0.000 1.218 459 P CA -0.208 62.852 63.100 -0.067 0.000 0.780 459 P CB 0.449 32.111 31.700 -0.063 0.000 0.901 460 D N 4.283 124.664 120.400 -0.032 0.000 2.425 460 D HA -0.001 4.638 4.640 -0.002 0.000 0.247 460 D C -1.116 175.175 176.300 -0.015 0.000 1.147 460 D CA -1.617 52.376 54.000 -0.012 0.000 0.879 460 D CB 0.774 41.617 40.800 0.071 0.000 1.179 460 D HN 0.200 nan 8.370 nan 0.000 0.456 461 P HA -0.140 nan 4.420 nan 0.000 0.215 461 P C 0.285 177.583 177.300 -0.002 0.000 1.157 461 P CA 0.942 64.029 63.100 -0.021 0.000 0.874 461 P CB 0.071 31.752 31.700 -0.032 0.000 0.790 462 A N -0.153 122.678 122.820 0.018 0.000 3.215 462 A HA 0.380 4.699 4.320 -0.002 0.000 0.269 462 A C 0.076 177.695 177.584 0.059 0.000 1.517 462 A CA -0.213 51.846 52.037 0.036 0.000 1.221 462 A CB -1.315 17.713 19.000 0.048 0.000 1.160 462 A HN 0.271 nan 8.150 nan 0.000 0.620 463 N N 0.686 119.404 118.700 0.030 0.000 5.883 463 N HA -0.067 4.672 4.740 -0.002 0.000 0.274 463 N C -2.844 172.639 175.510 -0.045 0.000 0.773 463 N CA -0.071 52.984 53.050 0.009 0.000 0.954 463 N CB -0.091 38.442 38.487 0.076 0.000 1.761 463 N HN 0.163 nan 8.380 nan 0.000 0.834 464 P HA -0.073 nan 4.420 nan 0.000 0.250 464 P C 0.751 177.931 177.300 -0.200 0.000 1.239 464 P CA 0.496 63.532 63.100 -0.107 0.000 0.756 464 P CB 0.325 31.973 31.700 -0.088 0.000 1.013 465 K N -1.067 119.136 120.400 -0.329 0.000 2.242 465 K HA 0.076 4.395 4.320 -0.002 0.000 0.200 465 K C 0.760 176.948 176.600 -0.687 0.000 1.050 465 K CA 0.624 56.513 56.287 -0.663 0.000 0.981 465 K CB -0.150 31.770 32.500 -0.967 0.000 0.795 465 K HN 0.244 nan 8.250 nan 0.000 0.477 466 Y N 0.332 120.523 120.300 -0.182 0.000 2.488 466 Y HA 0.269 4.818 4.550 -0.002 0.000 0.325 466 Y C 0.904 176.756 175.900 -0.080 0.000 1.204 466 Y CA -1.497 56.540 58.100 -0.106 0.000 1.229 466 Y CB 1.320 39.776 38.460 -0.006 0.000 1.274 466 Y HN -0.130 nan 8.280 nan 0.000 0.493 467 S N -0.089 115.697 115.700 0.142 0.000 2.671 467 S HA 0.450 4.918 4.470 -0.002 0.000 0.299 467 S C -0.955 173.648 174.600 0.005 0.000 1.116 467 S CA -1.129 57.084 58.200 0.022 0.000 0.912 467 S CB 1.437 64.624 63.200 -0.021 0.000 1.130 467 S HN 0.516 nan 8.310 nan 0.000 0.501 468 N N 1.583 120.214 118.700 -0.116 0.000 2.807 468 N HA 0.462 5.201 4.740 -0.002 0.000 0.259 468 N C -1.080 174.357 175.510 -0.122 0.000 1.149 468 N CA 0.132 53.026 53.050 -0.259 0.000 1.042 468 N CB 0.089 38.176 38.487 -0.667 0.000 1.367 468 N HN 0.542 nan 8.380 nan 0.000 0.516 469 S N 1.039 116.741 115.700 0.003 0.000 2.618 469 S HA 0.703 5.171 4.470 -0.002 0.000 0.277 469 S C -1.225 173.339 174.600 -0.060 0.000 1.138 469 S CA -0.660 57.390 58.200 -0.250 0.000 0.844 469 S CB 1.419 64.417 63.200 -0.337 0.000 1.127 469 S HN 0.421 nan 8.310 nan 0.000 0.474 470 Y N -1.106 119.151 120.300 -0.072 0.000 2.728 470 Y HA 0.880 5.428 4.550 -0.002 0.000 0.330 470 Y C -1.370 174.389 175.900 -0.235 0.000 1.234 470 Y CA -1.148 56.923 58.100 -0.049 0.000 1.070 470 Y CB 0.875 39.380 38.460 0.075 0.000 1.300 470 Y HN 0.437 nan 8.280 nan 0.000 0.467 471 D N -0.278 120.109 120.400 -0.021 0.000 2.717 471 D HA 0.467 5.106 4.640 -0.002 0.000 0.223 471 D C -2.012 173.960 176.300 -0.546 0.000 1.240 471 D CA -0.508 53.338 54.000 -0.256 0.000 0.801 471 D CB 2.271 42.855 40.800 -0.361 0.000 1.556 471 D HN 0.368 nan 8.370 nan 0.000 0.462 472 F N 1.262 120.804 119.950 -0.681 0.000 2.458 472 F HA 0.602 5.128 4.527 -0.002 0.000 0.336 472 F C -0.342 174.988 175.800 -0.783 0.000 1.114 472 F CA -0.557 57.051 58.000 -0.654 0.000 0.987 472 F CB 1.024 39.798 39.000 -0.376 0.000 1.130 472 F HN 0.094 nan 8.300 nan 0.000 0.458 473 F N 3.191 122.969 119.950 -0.287 0.000 2.532 473 F HA 0.656 5.182 4.527 -0.002 0.000 0.321 473 F C -0.307 175.614 175.800 0.202 0.000 1.089 473 F CA -0.858 57.114 58.000 -0.048 0.000 0.926 473 F CB 2.059 41.009 39.000 -0.083 0.000 1.168 473 F HN 0.246 nan 8.300 nan 0.000 0.459 474 M N 2.724 122.611 119.600 0.478 0.000 2.259 474 M HA 0.463 4.942 4.480 -0.002 0.000 0.304 474 M C -0.215 176.224 176.300 0.231 0.000 1.019 474 M CA -0.310 55.324 55.300 0.557 0.000 0.922 474 M CB 1.518 34.579 32.600 0.769 0.000 1.600 474 M HN 0.597 nan 8.290 nan 0.000 0.433 475 R N 3.240 123.825 120.500 0.141 0.000 3.225 475 R HA -0.237 4.102 4.340 -0.002 0.000 0.245 475 R C 0.743 176.977 176.300 -0.110 0.000 0.928 475 R CA 0.749 56.834 56.100 -0.026 0.000 0.632 475 R CB -2.364 27.961 30.300 0.042 0.000 1.038 475 R HN 1.283 nan 8.270 nan 0.000 0.461 476 G N -0.827 107.954 108.800 -0.032 0.000 2.220 476 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.269 476 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.269 476 G C 0.094 174.970 174.900 -0.039 0.000 0.977 476 G CA 1.079 46.141 45.100 -0.063 0.000 0.634 476 G HN 0.564 nan 8.290 nan 0.000 0.539 477 E N 0.035 120.161 120.200 -0.122 0.000 2.249 477 E HA 0.466 4.814 4.350 -0.002 0.000 0.263 477 E C -0.268 176.515 176.600 0.306 0.000 0.950 477 E CA -0.843 55.519 56.400 -0.063 0.000 0.827 477 E CB 1.457 30.795 29.700 -0.604 0.000 1.220 477 E HN 0.300 nan 8.360 nan 0.000 0.411 478 E N 2.475 122.904 120.200 0.382 0.000 2.290 478 E HA 0.043 4.392 4.350 -0.002 0.000 0.277 478 E C 0.458 177.207 176.600 0.250 0.000 1.035 478 E CA 0.018 56.535 56.400 0.195 0.000 0.873 478 E CB 0.465 30.255 29.700 0.150 0.000 1.029 478 E HN 0.577 nan 8.360 nan 0.000 0.419 479 I N 3.049 123.730 120.570 0.186 0.000 4.323 479 I HA 0.335 4.504 4.170 -0.002 0.000 0.328 479 I C -0.332 175.868 176.117 0.139 0.000 1.310 479 I CA -0.141 61.306 61.300 0.245 0.000 1.186 479 I CB 0.580 38.794 38.000 0.358 0.000 1.130 479 I HN 0.368 nan 8.210 nan 0.000 0.411 480 L N 0.902 122.169 121.223 0.073 0.000 2.482 480 L HA 0.577 4.915 4.340 -0.002 0.000 0.263 480 L C -1.384 175.505 176.870 0.031 0.000 0.957 480 L CA -0.354 54.526 54.840 0.066 0.000 0.836 480 L CB 2.332 44.403 42.059 0.019 0.000 1.324 480 L HN 0.001 nan 8.230 nan 0.000 0.406 481 S N 2.509 118.223 115.700 0.023 0.000 2.596 481 S HA 0.908 5.376 4.470 -0.002 0.000 0.318 481 S C -0.517 174.058 174.600 -0.042 0.000 1.097 481 S CA -0.031 58.132 58.200 -0.061 0.000 1.080 481 S CB 1.275 64.445 63.200 -0.051 0.000 0.991 481 S HN 0.973 nan 8.310 nan 0.000 0.471 482 G N 2.188 110.877 108.800 -0.186 0.000 2.696 482 G HA2 0.836 4.794 3.960 -0.002 0.000 0.295 482 G HA3 0.836 4.794 3.960 -0.002 0.000 0.295 482 G C -1.108 173.077 174.900 -1.192 0.000 1.398 482 G CA -0.081 44.852 45.100 -0.278 0.000 0.920 482 G HN 1.083 nan 8.290 nan 0.000 0.492 483 A N 0.385 122.857 122.820 -0.580 0.000 2.529 483 A HA 0.837 5.156 4.320 -0.002 0.000 0.296 483 A C -0.957 176.676 177.584 0.082 0.000 1.205 483 A CA -0.609 51.171 52.037 -0.430 0.000 0.671 483 A CB 1.449 20.289 19.000 -0.267 0.000 1.301 483 A HN 0.901 nan 8.150 nan 0.000 0.450 484 Q N 1.033 120.883 119.800 0.083 0.000 2.278 484 Q HA 0.470 4.809 4.340 -0.002 0.000 0.257 484 Q C -0.573 175.452 176.000 0.042 0.000 0.928 484 Q CA -0.704 55.180 55.803 0.135 0.000 0.932 484 Q CB 0.740 29.487 28.738 0.015 0.000 1.221 484 Q HN 0.641 nan 8.270 nan 0.000 0.434 485 R N 3.353 123.848 120.500 -0.008 0.000 2.577 485 R HA 0.381 4.719 4.340 -0.002 0.000 0.269 485 R C -0.119 176.130 176.300 -0.085 0.000 1.084 485 R CA -0.556 55.509 56.100 -0.057 0.000 1.163 485 R CB 0.368 30.571 30.300 -0.161 0.000 1.100 485 R HN 0.674 nan 8.270 nan 0.000 0.547 486 I N 3.544 124.056 120.570 -0.097 0.000 2.301 486 I HA 0.041 4.210 4.170 -0.002 0.000 0.292 486 I C 1.894 177.817 176.117 -0.323 0.000 1.046 486 I CA -0.123 61.046 61.300 -0.220 0.000 1.282 486 I CB 0.491 38.370 38.000 -0.202 0.000 1.409 486 I HN 0.658 nan 8.210 nan 0.000 0.484 487 H N 3.209 122.212 119.070 -0.111 0.000 2.547 487 H HA 0.123 4.678 4.556 -0.002 0.000 0.272 487 H C 0.373 175.658 175.328 -0.072 0.000 0.971 487 H CA -0.361 55.702 56.048 0.025 0.000 1.245 487 H CB 0.255 30.219 29.762 0.337 0.000 1.440 487 H HN 0.460 nan 8.280 nan 0.000 0.540 488 D N 1.370 121.617 120.400 -0.256 0.000 2.425 488 D HA -0.102 4.537 4.640 -0.002 0.000 0.247 488 D C 0.826 177.055 176.300 -0.119 0.000 1.147 488 D CA 0.152 54.101 54.000 -0.086 0.000 0.879 488 D CB 0.959 41.665 40.800 -0.157 0.000 1.179 488 D HN 0.388 nan 8.370 nan 0.000 0.456 489 H N 3.403 122.423 119.070 -0.083 0.000 2.428 489 H HA 0.020 4.574 4.556 -0.002 0.000 0.296 489 H C 1.531 176.791 175.328 -0.114 0.000 1.062 489 H CA 2.001 57.987 56.048 -0.104 0.000 1.350 489 H CB 0.434 30.180 29.762 -0.026 0.000 1.403 489 H HN 0.445 nan 8.280 nan 0.000 0.533 490 A N 0.687 123.443 122.820 -0.106 0.000 1.835 490 A HA -0.044 4.274 4.320 -0.002 0.000 0.213 490 A C 2.236 179.718 177.584 -0.169 0.000 1.210 490 A CA 1.137 53.091 52.037 -0.137 0.000 0.605 490 A CB -1.075 17.898 19.000 -0.045 0.000 0.860 490 A HN 0.427 nan 8.150 nan 0.000 0.447 491 L N -0.194 120.946 121.223 -0.139 0.000 2.137 491 L HA -0.181 4.157 4.340 -0.002 0.000 0.213 491 L C 2.187 178.960 176.870 -0.162 0.000 1.085 491 L CA 2.019 56.777 54.840 -0.137 0.000 0.760 491 L CB -0.914 41.060 42.059 -0.142 0.000 0.893 491 L HN 0.454 nan 8.230 nan 0.000 0.434 492 L N -1.105 119.982 121.223 -0.226 0.000 2.027 492 L HA -0.233 4.105 4.340 -0.002 0.000 0.206 492 L C 2.617 179.351 176.870 -0.227 0.000 1.074 492 L CA 1.424 56.124 54.840 -0.233 0.000 0.745 492 L CB -0.225 41.611 42.059 -0.373 0.000 0.898 492 L HN 0.366 nan 8.230 nan 0.000 0.433 493 Q N -0.547 119.076 119.800 -0.296 0.000 2.135 493 Q HA -0.266 4.073 4.340 -0.002 0.000 0.204 493 Q C 2.028 177.925 176.000 -0.172 0.000 0.981 493 Q CA 1.971 57.616 55.803 -0.263 0.000 0.856 493 Q CB -0.066 28.493 28.738 -0.298 0.000 0.902 493 Q HN 0.604 nan 8.270 nan 0.000 0.425 494 E N 0.061 120.180 120.200 -0.135 0.000 2.015 494 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 494 E C 2.081 178.645 176.600 -0.061 0.000 0.991 494 E CA 0.539 56.887 56.400 -0.087 0.000 0.802 494 E CB 0.067 29.724 29.700 -0.072 0.000 0.759 494 E HN 0.169 nan 8.360 nan 0.000 0.447 495 R N 0.246 120.713 120.500 -0.054 0.000 2.133 495 R HA -0.171 4.168 4.340 -0.002 0.000 0.247 495 R C 2.242 178.539 176.300 -0.006 0.000 1.151 495 R CA 1.335 57.435 56.100 0.001 0.000 0.971 495 R CB -0.476 29.822 30.300 -0.003 0.000 0.866 495 R HN 0.344 nan 8.270 nan 0.000 0.447 496 M N 0.698 120.218 119.600 -0.133 0.000 2.099 496 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 496 M C 2.416 178.642 176.300 -0.123 0.000 1.067 496 M CA 1.802 56.933 55.300 -0.283 0.000 1.124 496 M CB -0.414 31.938 32.600 -0.414 0.000 1.353 496 M HN 0.082 nan 8.290 nan 0.000 0.410 497 K N 1.107 121.453 120.400 -0.090 0.000 2.044 497 K HA -0.175 4.143 4.320 -0.002 0.000 0.210 497 K C 1.915 178.511 176.600 -0.006 0.000 1.049 497 K CA 1.843 58.099 56.287 -0.052 0.000 0.927 497 K CB -0.518 31.949 32.500 -0.054 0.000 0.713 497 K HN 0.223 nan 8.250 nan 0.000 0.443 498 A N 1.896 124.734 122.820 0.031 0.000 1.859 498 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 498 A C 1.629 179.250 177.584 0.061 0.000 1.198 498 A CA 1.983 54.052 52.037 0.053 0.000 0.629 498 A CB -1.191 17.878 19.000 0.115 0.000 0.830 498 A HN 0.618 nan 8.150 nan 0.000 0.446 499 H N -0.607 118.450 119.070 -0.023 0.000 2.562 499 H HA 0.330 4.884 4.556 -0.002 0.000 0.272 499 H C 1.417 176.735 175.328 -0.017 0.000 1.019 499 H CA 0.339 56.387 56.048 0.001 0.000 1.160 499 H CB -0.661 29.139 29.762 0.062 0.000 1.334 499 H HN 0.733 nan 8.280 nan 0.000 0.611 500 G N 0.576 109.405 108.800 0.048 0.000 2.298 500 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.287 500 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.287 500 G C -0.489 174.409 174.900 -0.004 0.000 1.075 500 G CA 0.394 45.499 45.100 0.008 0.000 0.960 500 G HN 0.443 nan 8.290 nan 0.000 0.502 501 L N -2.031 119.169 121.223 -0.039 0.000 2.431 501 L HA 0.886 5.225 4.340 -0.002 0.000 0.266 501 L C 0.331 177.140 176.870 -0.103 0.000 0.978 501 L CA -0.853 53.946 54.840 -0.069 0.000 0.822 501 L CB 1.794 43.797 42.059 -0.094 0.000 1.310 501 L HN 0.468 nan 8.230 nan 0.000 0.409 502 S N 0.190 115.847 115.700 -0.072 0.000 2.448 502 S HA 0.457 4.925 4.470 -0.002 0.000 0.279 502 S C -2.023 172.533 174.600 -0.073 0.000 1.195 502 S CA -1.014 57.146 58.200 -0.066 0.000 1.051 502 S CB 0.742 63.920 63.200 -0.036 0.000 0.948 502 S HN 0.639 nan 8.310 nan 0.000 0.493 503 P HA 0.052 nan 4.420 nan 0.000 0.239 503 P C 0.363 177.649 177.300 -0.025 0.000 1.184 503 P CA 0.699 63.749 63.100 -0.085 0.000 0.760 503 P CB 0.073 31.695 31.700 -0.130 0.000 0.884 504 E N 0.271 120.460 120.200 -0.018 0.000 2.815 504 E HA 0.047 4.396 4.350 -0.002 0.000 0.211 504 E C -0.465 176.140 176.600 0.009 0.000 1.004 504 E CA -0.385 56.017 56.400 0.004 0.000 1.173 504 E CB -0.446 29.254 29.700 0.000 0.000 1.163 504 E HN 0.222 nan 8.360 nan 0.000 0.449 505 D N -1.241 119.167 120.400 0.013 0.000 2.340 505 D HA 0.229 4.867 4.640 -0.002 0.000 0.243 505 D C -1.630 174.691 176.300 0.035 0.000 0.988 505 D CA -1.662 52.348 54.000 0.016 0.000 0.959 505 D CB 2.228 43.032 40.800 0.006 0.000 1.226 505 D HN -0.143 nan 8.370 nan 0.000 0.509 506 P HA -0.158 nan 4.420 nan 0.000 0.213 506 P C 1.647 178.988 177.300 0.069 0.000 1.170 506 P CA 1.817 64.942 63.100 0.042 0.000 0.902 506 P CB -0.400 31.312 31.700 0.021 0.000 0.789 507 G N -0.403 108.430 108.800 0.056 0.000 2.499 507 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.221 507 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.221 507 G C 1.469 176.500 174.900 0.218 0.000 1.109 507 G CA 0.766 45.928 45.100 0.103 0.000 0.749 507 G HN 0.311 nan 8.290 nan 0.000 0.568 508 L N -1.454 119.881 121.223 0.186 0.000 3.039 508 L HA 0.319 4.658 4.340 -0.002 0.000 0.269 508 L C 2.068 179.056 176.870 0.197 0.000 1.169 508 L CA -0.073 54.918 54.840 0.252 0.000 0.986 508 L CB 0.394 42.559 42.059 0.176 0.000 1.377 508 L HN -0.014 nan 8.230 nan 0.000 0.575 509 K N 1.471 121.949 120.400 0.130 0.000 1.977 509 K HA -0.198 4.120 4.320 -0.002 0.000 0.218 509 K C 1.517 178.176 176.600 0.097 0.000 1.051 509 K CA 2.230 58.572 56.287 0.092 0.000 0.953 509 K CB -0.369 32.173 32.500 0.069 0.000 0.727 509 K HN 0.183 nan 8.250 nan 0.000 0.445 510 D N -0.811 119.658 120.400 0.116 0.000 2.126 510 D HA -0.236 4.402 4.640 -0.002 0.000 0.190 510 D C 1.959 178.325 176.300 0.109 0.000 1.001 510 D CA 1.923 55.987 54.000 0.107 0.000 0.841 510 D CB -0.496 40.381 40.800 0.128 0.000 0.949 510 D HN 0.397 nan 8.370 nan 0.000 0.446 511 Y N 1.202 121.521 120.300 0.031 0.000 2.333 511 Y HA -0.225 4.323 4.550 -0.002 0.000 0.290 511 Y C 2.371 178.283 175.900 0.020 0.000 1.144 511 Y CA 0.898 58.976 58.100 -0.037 0.000 1.228 511 Y CB -0.514 37.840 38.460 -0.177 0.000 0.985 511 Y HN 0.058 nan 8.280 nan 0.000 0.542 512 C N 0.639 119.916 119.300 -0.039 0.000 2.508 512 C HA -0.117 4.341 4.460 -0.002 0.000 0.280 512 C C 2.464 177.475 174.990 0.034 0.000 1.262 512 C CA 1.660 60.668 59.018 -0.016 0.000 1.706 512 C CB -1.216 26.562 27.740 0.063 0.000 2.078 512 C HN 0.662 nan 8.230 nan 0.000 0.480 513 D N 0.540 120.884 120.400 -0.094 0.000 2.158 513 D HA -0.058 4.580 4.640 -0.002 0.000 0.197 513 D C 2.272 178.114 176.300 -0.764 0.000 0.995 513 D CA 1.651 55.424 54.000 -0.378 0.000 0.846 513 D CB -0.984 39.667 40.800 -0.249 0.000 0.941 513 D HN 0.670 nan 8.370 nan 0.000 0.456 514 G N 0.260 108.750 108.800 -0.516 0.000 2.556 514 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.220 514 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.220 514 G C 1.370 175.881 174.900 -0.649 0.000 1.156 514 G CA 0.691 45.453 45.100 -0.563 0.000 0.766 514 G HN 0.258 nan 8.290 nan 0.000 0.583 515 F N 1.826 121.576 119.950 -0.334 0.000 2.365 515 F HA -0.025 4.500 4.527 -0.002 0.000 0.300 515 F C 3.014 178.661 175.800 -0.255 0.000 1.090 515 F CA 1.287 59.169 58.000 -0.195 0.000 1.408 515 F CB -0.181 38.774 39.000 -0.075 0.000 1.060 515 F HN 0.269 nan 8.300 nan 0.000 0.534 516 S N -0.931 114.519 115.700 -0.417 0.000 2.507 516 S HA -0.182 4.287 4.470 -0.002 0.000 0.235 516 S C 1.344 175.828 174.600 -0.195 0.000 0.988 516 S CA 0.679 58.587 58.200 -0.487 0.000 0.944 516 S CB -0.887 61.838 63.200 -0.792 0.000 0.762 516 S HN 0.380 nan 8.310 nan 0.000 0.526 517 Y N 2.382 122.620 120.300 -0.102 0.000 2.490 517 Y HA 0.470 5.018 4.550 -0.002 0.000 0.281 517 Y C 1.535 177.400 175.900 -0.059 0.000 1.174 517 Y CA -0.894 57.156 58.100 -0.084 0.000 1.295 517 Y CB -0.780 37.622 38.460 -0.096 0.000 1.062 517 Y HN 0.459 nan 8.280 nan 0.000 0.522 518 G N -0.141 108.706 108.800 0.078 0.000 2.785 518 G HA2 0.045 4.003 3.960 -0.002 0.000 0.686 518 G HA3 0.045 4.003 3.960 -0.002 0.000 0.686 518 G C -1.106 173.812 174.900 0.030 0.000 1.155 518 G CA -1.142 43.992 45.100 0.057 0.000 0.760 518 G HN 0.606 nan 8.290 nan 0.000 0.624 519 C N 5.042 124.358 119.300 0.026 0.000 3.279 519 C HA 0.830 5.288 4.460 -0.002 0.000 0.386 519 C C -2.315 172.613 174.990 -0.103 0.000 1.081 519 C CA -0.217 58.786 59.018 -0.025 0.000 1.192 519 C CB 1.335 29.101 27.740 0.043 0.000 1.552 519 C HN 1.103 nan 8.230 nan 0.000 0.559 520 P HA 0.512 nan 4.420 nan 0.000 0.279 520 P C -2.910 174.150 177.300 -0.401 0.000 1.276 520 P CA -1.244 61.675 63.100 -0.303 0.000 0.801 520 P CB 0.468 32.043 31.700 -0.208 0.000 1.127 521 P HA 0.123 nan 4.420 nan 0.000 0.276 521 P C -0.720 176.460 177.300 -0.200 0.000 1.230 521 P CA 0.647 63.461 63.100 -0.477 0.000 0.776 521 P CB 0.218 31.475 31.700 -0.738 0.000 0.888 522 H N 0.874 120.059 119.070 0.193 0.000 2.947 522 H HA 0.708 5.263 4.556 -0.002 0.000 0.354 522 H C -1.660 174.070 175.328 0.669 0.000 1.085 522 H CA -1.200 55.125 56.048 0.461 0.000 1.253 522 H CB 1.108 31.030 29.762 0.266 0.000 1.757 522 H HN 0.468 nan 8.280 nan 0.000 0.523 523 A N 1.900 125.122 122.820 0.670 0.000 2.320 523 A HA 0.891 5.209 4.320 -0.002 0.000 0.334 523 A C 0.233 178.070 177.584 0.422 0.000 1.147 523 A CA -0.110 52.200 52.037 0.455 0.000 0.820 523 A CB 1.551 20.785 19.000 0.391 0.000 1.218 523 A HN 1.093 nan 8.150 nan 0.000 0.482 524 G N -1.142 107.895 108.800 0.395 0.000 2.911 524 G HA2 0.802 4.760 3.960 -0.002 0.000 0.299 524 G HA3 0.802 4.760 3.960 -0.002 0.000 0.299 524 G C -0.386 174.730 174.900 0.361 0.000 1.283 524 G CA -0.282 45.031 45.100 0.355 0.000 0.805 524 G HN 1.827 nan 8.290 nan 0.000 0.548 525 G N -2.052 106.912 108.800 0.274 0.000 2.655 525 G HA2 0.647 4.605 3.960 -0.002 0.000 0.296 525 G HA3 0.647 4.605 3.960 -0.002 0.000 0.296 525 G C -0.726 174.274 174.900 0.167 0.000 1.485 525 G CA 0.389 45.630 45.100 0.235 0.000 0.869 525 G HN 1.336 nan 8.290 nan 0.000 0.540 526 G N -0.455 108.419 108.800 0.125 0.000 2.448 526 G HA2 0.754 4.713 3.960 -0.002 0.000 0.324 526 G HA3 0.754 4.713 3.960 -0.002 0.000 0.324 526 G C -0.729 174.218 174.900 0.079 0.000 1.203 526 G CA -0.718 44.446 45.100 0.107 0.000 0.954 526 G HN 0.692 nan 8.290 nan 0.000 0.480 527 I N 0.005 120.606 120.570 0.051 0.000 2.969 527 I HA 0.592 4.761 4.170 -0.002 0.000 0.307 527 I C 0.170 176.326 176.117 0.064 0.000 1.149 527 I CA -1.176 60.140 61.300 0.027 0.000 1.008 527 I CB 2.832 40.770 38.000 -0.103 0.000 1.232 527 I HN 0.635 nan 8.210 nan 0.000 0.435 528 G N 2.500 111.347 108.800 0.078 0.000 2.478 528 G HA2 0.474 4.432 3.960 -0.002 0.000 0.317 528 G HA3 0.474 4.432 3.960 -0.002 0.000 0.317 528 G C 0.314 175.227 174.900 0.023 0.000 1.259 528 G CA -0.417 44.767 45.100 0.139 0.000 0.933 528 G HN 0.647 nan 8.290 nan 0.000 0.478 529 L N 1.686 122.911 121.223 0.004 0.000 1.976 529 L HA -0.095 4.244 4.340 -0.002 0.000 0.209 529 L C 2.775 179.607 176.870 -0.063 0.000 1.071 529 L CA 1.732 56.528 54.840 -0.074 0.000 0.746 529 L CB -0.031 41.982 42.059 -0.077 0.000 0.890 529 L HN 0.616 nan 8.230 nan 0.000 0.432 530 E N -0.265 119.913 120.200 -0.037 0.000 2.097 530 E HA -0.238 4.111 4.350 -0.002 0.000 0.196 530 E C 2.203 178.695 176.600 -0.181 0.000 1.000 530 E CA 1.287 57.645 56.400 -0.071 0.000 0.804 530 E CB -0.182 29.492 29.700 -0.043 0.000 0.740 530 E HN 0.363 nan 8.360 nan 0.000 0.454 531 R N 0.340 120.715 120.500 -0.208 0.000 2.081 531 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 531 R C 2.405 178.520 176.300 -0.308 0.000 1.131 531 R CA 1.301 57.158 56.100 -0.406 0.000 0.960 531 R CB -0.766 29.434 30.300 -0.167 0.000 0.856 531 R HN 0.137 nan 8.270 nan 0.000 0.436 532 V N 1.456 121.340 119.914 -0.050 0.000 2.252 532 V HA -0.262 3.856 4.120 -0.002 0.000 0.249 532 V C 2.649 178.777 176.094 0.056 0.000 1.056 532 V CA 2.206 64.558 62.300 0.087 0.000 1.022 532 V CB -0.720 31.132 31.823 0.049 0.000 0.641 532 V HN 0.234 nan 8.190 nan 0.000 0.445 533 V N -1.400 118.485 119.914 -0.047 0.000 2.307 533 V HA -0.335 3.784 4.120 -0.002 0.000 0.245 533 V C 2.354 178.435 176.094 -0.021 0.000 1.045 533 V CA 2.452 64.733 62.300 -0.032 0.000 1.024 533 V CB -1.035 30.751 31.823 -0.061 0.000 0.651 533 V HN 0.553 nan 8.190 nan 0.000 0.449 534 M N 0.163 119.659 119.600 -0.172 0.000 2.089 534 M HA -0.206 4.272 4.480 -0.002 0.000 0.257 534 M C 1.925 178.169 176.300 -0.093 0.000 1.071 534 M CA 2.429 57.578 55.300 -0.253 0.000 1.096 534 M CB -0.268 32.012 32.600 -0.532 0.000 1.330 534 M HN 0.353 nan 8.290 nan 0.000 0.403 535 F N -1.434 118.624 119.950 0.180 0.000 2.569 535 F HA 0.040 4.566 4.527 -0.002 0.000 0.295 535 F C 1.994 177.950 175.800 0.260 0.000 1.115 535 F CA 0.200 58.333 58.000 0.222 0.000 1.450 535 F CB -1.376 37.789 39.000 0.276 0.000 1.107 535 F HN 0.197 nan 8.300 nan 0.000 0.563 536 Y N 0.602 121.062 120.300 0.267 0.000 2.109 536 Y HA -0.174 4.375 4.550 -0.002 0.000 0.285 536 Y C 2.032 178.033 175.900 0.168 0.000 1.131 536 Y CA 1.648 59.844 58.100 0.160 0.000 1.121 536 Y CB -0.238 38.217 38.460 -0.009 0.000 0.987 536 Y HN -0.151 nan 8.280 nan 0.000 0.495 537 L N -0.081 121.326 121.223 0.307 0.000 2.341 537 L HA -0.003 4.336 4.340 -0.002 0.000 0.214 537 L C 0.420 177.376 176.870 0.144 0.000 1.115 537 L CA 1.275 56.238 54.840 0.206 0.000 0.820 537 L CB -1.312 40.830 42.059 0.139 0.000 0.944 537 L HN 0.295 nan 8.230 nan 0.000 0.452 538 D N -0.565 119.924 120.400 0.149 0.000 2.760 538 D HA -0.171 4.468 4.640 -0.002 0.000 0.244 538 D C 0.410 176.732 176.300 0.037 0.000 1.096 538 D CA 0.177 54.261 54.000 0.141 0.000 0.716 538 D CB -1.036 39.846 40.800 0.136 0.000 1.075 538 D HN 0.041 nan 8.370 nan 0.000 0.434 539 L N 0.806 121.992 121.223 -0.062 0.000 2.645 539 L HA 0.126 4.464 4.340 -0.002 0.000 0.234 539 L C 1.905 178.698 176.870 -0.127 0.000 1.165 539 L CA 0.199 54.882 54.840 -0.261 0.000 0.944 539 L CB -0.255 41.566 42.059 -0.396 0.000 1.149 539 L HN 0.161 nan 8.230 nan 0.000 0.446 540 K N -1.630 118.787 120.400 0.028 0.000 11.179 540 K HA -0.329 3.989 4.320 -0.002 0.000 0.530 540 K C 0.925 177.619 176.600 0.157 0.000 0.396 540 K CA 1.988 58.339 56.287 0.105 0.000 1.922 540 K CB -1.545 30.983 32.500 0.048 0.000 0.793 540 K HN 0.451 nan 8.250 nan 0.000 1.249 541 N N 1.561 120.299 118.700 0.064 0.000 2.530 541 N HA 0.113 4.852 4.740 -0.002 0.000 0.273 541 N C 1.098 176.611 175.510 0.004 0.000 1.173 541 N CA 0.339 53.436 53.050 0.078 0.000 0.967 541 N CB 0.689 39.200 38.487 0.041 0.000 1.109 541 N HN 0.364 nan 8.380 nan 0.000 0.453 542 I N 3.253 123.821 120.570 -0.004 0.000 2.500 542 I HA -0.088 4.081 4.170 -0.002 0.000 0.252 542 I C 1.725 177.816 176.117 -0.043 0.000 1.142 542 I CA 0.606 61.861 61.300 -0.074 0.000 1.451 542 I CB 0.152 38.079 38.000 -0.123 0.000 1.093 542 I HN 0.539 nan 8.210 nan 0.000 0.430 543 R N 0.160 120.650 120.500 -0.016 0.000 2.303 543 R HA -0.212 4.126 4.340 -0.002 0.000 0.225 543 R C 2.086 178.385 176.300 -0.002 0.000 1.114 543 R CA 0.813 56.913 56.100 -0.000 0.000 1.007 543 R CB -0.240 30.062 30.300 0.005 0.000 0.861 543 R HN 0.255 nan 8.270 nan 0.000 0.471 544 R N 0.983 121.458 120.500 -0.041 0.000 2.089 544 R HA 0.005 4.343 4.340 -0.002 0.000 0.222 544 R C 1.149 177.407 176.300 -0.070 0.000 1.151 544 R CA 1.723 57.767 56.100 -0.092 0.000 0.908 544 R CB -0.583 29.607 30.300 -0.182 0.000 0.813 544 R HN 0.156 nan 8.270 nan 0.000 0.440 545 A N 0.102 122.874 122.820 -0.080 0.000 2.358 545 A HA 0.137 4.456 4.320 -0.002 0.000 0.232 545 A C -0.172 177.598 177.584 0.310 0.000 1.498 545 A CA 0.874 52.921 52.037 0.017 0.000 1.400 545 A CB -0.803 18.166 19.000 -0.052 0.000 0.852 545 A HN 0.270 nan 8.150 nan 0.000 0.605 546 S N -0.881 115.058 115.700 0.399 0.000 2.603 546 S HA 0.477 4.946 4.470 -0.002 0.000 0.274 546 S C 0.642 175.407 174.600 0.275 0.000 1.168 546 S CA -0.751 57.605 58.200 0.259 0.000 0.963 546 S CB 0.427 63.687 63.200 0.099 0.000 1.078 546 S HN 0.261 nan 8.310 nan 0.000 0.477 547 L N 2.538 123.724 121.223 -0.063 0.000 1.952 547 L HA -0.022 4.316 4.340 -0.002 0.000 0.231 547 L C 0.326 177.268 176.870 0.120 0.000 1.088 547 L CA 1.674 56.510 54.840 -0.007 0.000 0.802 547 L CB -0.353 41.696 42.059 -0.017 0.000 0.903 547 L HN 0.644 nan 8.230 nan 0.000 0.439 548 F N 0.302 120.218 119.950 -0.057 0.000 2.310 548 F HA 0.374 4.900 4.527 -0.002 0.000 0.365 548 F C -2.016 173.763 175.800 -0.036 0.000 1.080 548 F CA -3.174 54.806 58.000 -0.034 0.000 1.187 548 F CB -0.372 38.596 39.000 -0.052 0.000 1.465 548 F HN -0.132 nan 8.300 nan 0.000 0.496 549 P HA 0.254 nan 4.420 nan 0.000 0.268 549 P C -0.571 176.750 177.300 0.035 0.000 1.208 549 P CA -0.218 62.907 63.100 0.042 0.000 0.777 549 P CB 0.755 32.467 31.700 0.020 0.000 0.875 550 R N 1.554 122.069 120.500 0.024 0.000 2.584 550 R HA 0.537 4.876 4.340 -0.002 0.000 0.276 550 R C -1.130 175.192 176.300 0.036 0.000 1.046 550 R CA -0.765 55.346 56.100 0.018 0.000 0.906 550 R CB 2.113 32.406 30.300 -0.012 0.000 1.215 550 R HN 0.566 nan 8.270 nan 0.000 0.449 551 D N 0.773 121.201 120.400 0.047 0.000 2.677 551 D HA 0.312 4.950 4.640 -0.002 0.000 0.298 551 D C -2.393 173.960 176.300 0.088 0.000 1.250 551 D CA -1.663 52.383 54.000 0.077 0.000 0.888 551 D CB 0.787 41.627 40.800 0.067 0.000 1.397 551 D HN 0.029 nan 8.370 nan 0.000 0.461 552 P HA -0.147 nan 4.420 nan 0.000 0.218 552 P C 0.551 177.897 177.300 0.077 0.000 1.146 552 P CA 1.653 64.819 63.100 0.111 0.000 0.820 552 P CB 0.166 31.925 31.700 0.098 0.000 0.778 553 K N -2.263 118.171 120.400 0.057 0.000 2.358 553 K HA 0.159 4.478 4.320 -0.002 0.000 0.200 553 K C 0.607 177.224 176.600 0.028 0.000 1.030 553 K CA -0.134 56.177 56.287 0.040 0.000 1.097 553 K CB 0.517 33.036 32.500 0.033 0.000 0.862 553 K HN -0.096 nan 8.250 nan 0.000 0.534 554 R N 1.238 121.756 120.500 0.029 0.000 2.422 554 R HA 0.301 4.639 4.340 -0.002 0.000 0.307 554 R C -0.276 176.033 176.300 0.015 0.000 1.004 554 R CA -0.125 55.984 56.100 0.016 0.000 0.882 554 R CB 0.560 30.867 30.300 0.012 0.000 1.164 554 R HN 0.058 nan 8.270 nan 0.000 0.489 555 L N 3.320 124.549 121.223 0.010 0.000 2.906 555 L HA 0.425 4.764 4.340 -0.002 0.000 0.255 555 L C 0.040 176.919 176.870 0.015 0.000 1.166 555 L CA 0.080 54.924 54.840 0.006 0.000 0.977 555 L CB 0.278 42.337 42.059 0.000 0.000 1.313 555 L HN 0.465 nan 8.230 nan 0.000 0.549 556 R N 0.008 120.518 120.500 0.016 0.000 2.739 556 R HA 0.417 4.755 4.340 -0.002 0.000 0.271 556 R C -2.508 173.796 176.300 0.008 0.000 1.010 556 R CA -1.509 54.607 56.100 0.026 0.000 0.897 556 R CB 1.748 32.051 30.300 0.005 0.000 1.236 556 R HN -0.227 nan 8.270 nan 0.000 0.466 557 P HA 0.000 nan 4.420 nan 0.000 0.216 557 P CA 0.000 63.157 63.100 0.096 0.000 0.800 557 P CB 0.000 31.726 31.700 0.044 0.000 0.726